# 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 4.9497474655508995*${_u_distance}
variable latticeconst_converted equal 4.9497474655508995*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.9497474655509
Lattice spacing in x,y,z = 4.9497475 4.9497475 4.9497475
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (49.497475 49.497475 49.497475)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.005 seconds

variable mass_converted equal 207.2*${_u_mass}
variable mass_converted equal 207.2*1

kim_interactions Pb
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_EtesamiBaskesLaradji_2018_PbSn__MO_162736908871_000
pair_coeff * * Pb
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 207.2

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 121268.812771005    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 121268.812771005/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 121268.812771005/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 121268.812771005/(1*1*${_u_distance})
variable      V0_metal equal 121268.812771005/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 121268.812771005*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 121268.812771005 Angstroms^3

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

variable temp_converted equal 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 333.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0    -7987.791    -7987.791        -8160        -8160       333.15       333.15    121268.81    121268.81    1516.7921    1516.7921 
    1000   -7791.2991   -7791.2991   -7960.9426   -7960.9426    328.18676    328.18676    125457.09    125457.09   -960.79722   -960.79722 
Loop time of 116.057 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.744 ns/day, 32.238 hours/ns, 8.616 timesteps/s
47.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 115.57     | 115.57     | 115.57     |   0.0 | 99.58
Neigh   | 0.071696   | 0.071696   | 0.071696   |   0.0 |  0.06
Comm    | 0.094503   | 0.094503   | 0.094503   |   0.0 |  0.08
Output  | 5.28e-05   | 5.28e-05   | 5.28e-05   |   0.0 |  0.00
Modify  | 0.28267    | 0.28267    | 0.28267    |   0.0 |  0.24
Other   |            | 0.038      |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4884.00 ave        4884 max        4884 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      218956.0 ave      218956 max      218956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218956
Ave neighs/atom = 54.739000
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -7791.2991   -7791.2991   -7960.9426   -7960.9426    328.18676    328.18676    125457.09    125457.09   -960.79722   -960.79722 
    2000   -7804.6866   -7804.6866   -7973.1729   -7973.1729    325.94833    325.94833    124974.11    124974.11   -112.05821   -112.05821 
Loop time of 113.189 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.763 ns/day, 31.441 hours/ns, 8.835 timesteps/s
48.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 112.77     | 112.77     | 112.77     |   0.0 | 99.63
Neigh   | 0.057701   | 0.057701   | 0.057701   |   0.0 |  0.05
Comm    | 0.033981   | 0.033981   | 0.033981   |   0.0 |  0.03
Output  | 4.96e-05   | 4.96e-05   | 4.96e-05   |   0.0 |  0.00
Modify  | 0.28951    | 0.28951    | 0.28951    |   0.0 |  0.26
Other   |            | 0.03988    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4814.00 ave        4814 max        4814 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      218614.0 ave      218614 max      218614 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218614
Ave neighs/atom = 54.653500
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -7804.6866   -7804.6866   -7973.1729   -7973.1729    325.94833    325.94833    124974.11    124974.11   -112.05821   -112.05821 
    3000    -7804.392    -7804.392   -7976.3827   -7976.3827    332.72767    332.72767    124846.34    124846.34    114.34275    114.34275 
Loop time of 115.197 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.750 ns/day, 31.999 hours/ns, 8.681 timesteps/s
47.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 114.63     | 114.63     | 114.63     |   0.0 | 99.51
Neigh   | 0.077878   | 0.077878   | 0.077878   |   0.0 |  0.07
Comm    | 0.10316    | 0.10316    | 0.10316    |   0.0 |  0.09
Output  | 5.04e-05   | 5.04e-05   | 5.04e-05   |   0.0 |  0.00
Modify  | 0.36671    | 0.36671    | 0.36671    |   0.0 |  0.32
Other   |            | 0.01754    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4811.00 ave        4811 max        4811 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      218366.0 ave      218366 max      218366 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218366
Ave neighs/atom = 54.591500
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -7804.392    -7804.392   -7976.3827   -7976.3827    332.72767    332.72767    124846.34    124846.34    114.34275    114.34275 
    4000   -7808.4264   -7808.4264   -7980.4595   -7980.4595    332.80968    332.80968    124870.35    124870.35   -169.63957   -169.63957 
Loop time of 111.2 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.777 ns/day, 30.889 hours/ns, 8.993 timesteps/s
49.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 110.69     | 110.69     | 110.69     |   0.0 | 99.54
Neigh   | 0.056443   | 0.056443   | 0.056443   |   0.0 |  0.05
Comm    | 0.10342    | 0.10342    | 0.10342    |   0.0 |  0.09
Output  | 4.84e-05   | 4.84e-05   | 4.84e-05   |   0.0 |  0.00
Modify  | 0.32947    | 0.32947    | 0.32947    |   0.0 |  0.30
Other   |            | 0.01792    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4807.00 ave        4807 max        4807 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      218392.0 ave      218392 max      218392 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218392
Ave neighs/atom = 54.598000
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -7808.4264   -7808.4264   -7980.4595   -7980.4595    332.80968    332.80968    124870.35    124870.35   -169.63957   -169.63957 
    5000   -7804.6923   -7804.6923   -7976.6957   -7976.6957    332.75235    332.75235    124844.49    124844.49    254.37838    254.37838 
Loop time of 114.737 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.753 ns/day, 31.871 hours/ns, 8.716 timesteps/s
47.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 114.14     | 114.14     | 114.14     |   0.0 | 99.48
Neigh   | 0.11866    | 0.11866    | 0.11866    |   0.0 |  0.10
Comm    | 0.073324   | 0.073324   | 0.073324   |   0.0 |  0.06
Output  | 3.77e-05   | 3.77e-05   | 3.77e-05   |   0.0 |  0.00
Modify  | 0.36315    | 0.36315    | 0.36315    |   0.0 |  0.32
Other   |            | 0.03757    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4744.00 ave        4744 max        4744 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      218562.0 ave      218562 max      218562 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218562
Ave neighs/atom = 54.640500
Neighbor list builds = 4
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 = 330.108245789552, Press = 351.715746781567
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -7804.6923   -7804.6923   -7976.6957   -7976.6957    332.75235    332.75235    124844.49    124844.49    254.37838    254.37838 
    6000   -7803.6815   -7803.6815   -7976.2781   -7976.2781    333.89988    333.89988    124797.19    124797.19    461.81284    461.81284 
Loop time of 111.106 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.778 ns/day, 30.863 hours/ns, 9.000 timesteps/s
49.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 110.54     | 110.54     | 110.54     |   0.0 | 99.49
Neigh   | 0.071351   | 0.071351   | 0.071351   |   0.0 |  0.06
Comm    | 0.073656   | 0.073656   | 0.073656   |   0.0 |  0.07
Output  | 3.2e-05    | 3.2e-05    | 3.2e-05    |   0.0 |  0.00
Modify  | 0.35044    | 0.35044    | 0.35044    |   0.0 |  0.32
Other   |            | 0.06763    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4900.00 ave        4900 max        4900 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      218334.0 ave      218334 max      218334 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218334
Ave neighs/atom = 54.583500
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.718807673617, Press = 27.3183834478035
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -7803.6815   -7803.6815   -7976.2781   -7976.2781    333.89988    333.89988    124797.19    124797.19    461.81284    461.81284 
    7000   -7805.8183   -7805.8183   -7977.1593   -7977.1593    331.47079    331.47079     124779.4     124779.4    384.23075    384.23075 
Loop time of 112.373 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.769 ns/day, 31.215 hours/ns, 8.899 timesteps/s
49.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 111.79     | 111.79     | 111.79     |   0.0 | 99.48
Neigh   | 0.0969     | 0.0969     | 0.0969     |   0.0 |  0.09
Comm    | 0.03442    | 0.03442    | 0.03442    |   0.0 |  0.03
Output  | 3.64e-05   | 3.64e-05   | 3.64e-05   |   0.0 |  0.00
Modify  | 0.43206    | 0.43206    | 0.43206    |   0.0 |  0.38
Other   |            | 0.01789    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4785.00 ave        4785 max        4785 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      218474.0 ave      218474 max      218474 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218474
Ave neighs/atom = 54.618500
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.430697656072, Press = 9.88927131901272
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -7805.8183   -7805.8183   -7977.1593   -7977.1593    331.47079    331.47079     124779.4     124779.4    384.23075    384.23075 
    8000   -7807.7714   -7807.7714   -7978.6087   -7978.6087    330.49629    330.49629    124758.78    124758.78    408.28335    408.28335 
Loop time of 106.958 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.808 ns/day, 29.710 hours/ns, 9.349 timesteps/s
51.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106.37     | 106.37     | 106.37     |   0.0 | 99.45
Neigh   | 0.033331   | 0.033331   | 0.033331   |   0.0 |  0.03
Comm    | 0.053371   | 0.053371   | 0.053371   |   0.0 |  0.05
Output  | 3.4e-05    | 3.4e-05    | 3.4e-05    |   0.0 |  0.00
Modify  | 0.48392    | 0.48392    | 0.48392    |   0.0 |  0.45
Other   |            | 0.01831    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4868.00 ave        4868 max        4868 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      218526.0 ave      218526 max      218526 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218526
Ave neighs/atom = 54.631500
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.433179705858, Press = 1.15413320788395
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -7807.7714   -7807.7714   -7978.6087   -7978.6087    330.49629    330.49629    124758.78    124758.78    408.28335    408.28335 
    9000   -7802.8041   -7802.8041   -7974.5027   -7974.5027    332.16251    332.16251     124908.3     124908.3     112.7307     112.7307 
Loop time of 107.698 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.802 ns/day, 29.916 hours/ns, 9.285 timesteps/s
51.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.09     | 107.09     | 107.09     |   0.0 | 99.44
Neigh   | 0.07673    | 0.07673    | 0.07673    |   0.0 |  0.07
Comm    | 0.11485    | 0.11485    | 0.11485    |   0.0 |  0.11
Output  | 3.56e-05   | 3.56e-05   | 3.56e-05   |   0.0 |  0.00
Modify  | 0.39354    | 0.39354    | 0.39354    |   0.0 |  0.37
Other   |            | 0.01833    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4771.00 ave        4771 max        4771 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      218296.0 ave      218296 max      218296 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218296
Ave neighs/atom = 54.574000
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.400138293281, Press = 2.17478057499149
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -7802.8041   -7802.8041   -7974.5027   -7974.5027    332.16251    332.16251     124908.3     124908.3     112.7307     112.7307 
   10000   -7804.8138   -7804.8138   -7975.7745   -7975.7745    330.73505    330.73505    124775.26    124775.26    537.29328    537.29328 
Loop time of 103.11 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.838 ns/day, 28.642 hours/ns, 9.698 timesteps/s
53.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 102.66     | 102.66     | 102.66     |   0.0 | 99.56
Neigh   | 0.073069   | 0.073069   | 0.073069   |   0.0 |  0.07
Comm    | 0.053591   | 0.053591   | 0.053591   |   0.0 |  0.05
Output  | 2.87e-05   | 2.87e-05   | 2.87e-05   |   0.0 |  0.00
Modify  | 0.286      | 0.286      | 0.286      |   0.0 |  0.28
Other   |            | 0.03797    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4823.00 ave        4823 max        4823 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      218472.0 ave      218472 max      218472 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218472
Ave neighs/atom = 54.618000
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.459517787524, Press = -0.284195527783402
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -7804.8138   -7804.8138   -7975.7745   -7975.7745    330.73505    330.73505    124775.26    124775.26    537.29328    537.29328 
   11000   -7805.4057   -7805.4057   -7979.3386   -7979.3386    336.48513    336.48513    124652.62    124652.62    806.96609    806.96609 
Loop time of 106.424 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.812 ns/day, 29.562 hours/ns, 9.396 timesteps/s
51.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 105.98     | 105.98     | 105.98     |   0.0 | 99.58
Neigh   | 0.08755    | 0.08755    | 0.08755    |   0.0 |  0.08
Comm    | 0.053733   | 0.053733   | 0.053733   |   0.0 |  0.05
Output  | 2.96e-05   | 2.96e-05   | 2.96e-05   |   0.0 |  0.00
Modify  | 0.28682    | 0.28682    | 0.28682    |   0.0 |  0.27
Other   |            | 0.01791    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4813.00 ave        4813 max        4813 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      218624.0 ave      218624 max      218624 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218624
Ave neighs/atom = 54.656000
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.346017884485, Press = 3.23765191986943
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -7805.4057   -7805.4057   -7979.3386   -7979.3386    336.48513    336.48513    124652.62    124652.62    806.96609    806.96609 
   12000   -7808.0604   -7808.0604   -7979.9197   -7979.9197     332.4735     332.4735    124732.79    124732.79    464.70017    464.70017 
Loop time of 104.302 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.828 ns/day, 28.973 hours/ns, 9.588 timesteps/s
52.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 103.76     | 103.76     | 103.76     |   0.0 | 99.48
Neigh   | 0.099172   | 0.099172   | 0.099172   |   0.0 |  0.10
Comm    | 0.053742   | 0.053742   | 0.053742   |   0.0 |  0.05
Output  | 3.68e-05   | 3.68e-05   | 3.68e-05   |   0.0 |  0.00
Modify  | 0.34773    | 0.34773    | 0.34773    |   0.0 |  0.33
Other   |            | 0.04568    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4756.00 ave        4756 max        4756 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      218244.0 ave      218244 max      218244 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218244
Ave neighs/atom = 54.561000
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.107094132327, Press = 0.50836637727976
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -7808.0604   -7808.0604   -7979.9197   -7979.9197     332.4735     332.4735    124732.79    124732.79    464.70017    464.70017 
   13000    -7800.002    -7800.002   -7973.6662   -7973.6662    335.96523    335.96523    124932.84    124932.84    131.99167    131.99167 
Loop time of 105.668 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.818 ns/day, 29.352 hours/ns, 9.464 timesteps/s
51.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 105.3      | 105.3      | 105.3      |   0.0 | 99.65
Neigh   | 0.035525   | 0.035525   | 0.035525   |   0.0 |  0.03
Comm    | 0.033103   | 0.033103   | 0.033103   |   0.0 |  0.03
Output  | 3.22e-05   | 3.22e-05   | 3.22e-05   |   0.0 |  0.00
Modify  | 0.2835     | 0.2835     | 0.2835     |   0.0 |  0.27
Other   |            | 0.01765    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4835.00 ave        4835 max        4835 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      218550.0 ave      218550 max      218550 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218550
Ave neighs/atom = 54.637500
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.154646047259, Press = 1.22472294274942
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000    -7800.002    -7800.002   -7973.6662   -7973.6662    335.96523    335.96523    124932.84    124932.84    131.99167    131.99167 
   14000   -7808.4162   -7808.4162   -7979.5664   -7979.5664    331.10166    331.10166    124798.35    124798.35     204.9441     204.9441 
Loop time of 104.056 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.830 ns/day, 28.904 hours/ns, 9.610 timesteps/s
52.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 103.57     | 103.57     | 103.57     |   0.0 | 99.54
Neigh   | 0.05598    | 0.05598    | 0.05598    |   0.0 |  0.05
Comm    | 0.074885   | 0.074885   | 0.074885   |   0.0 |  0.07
Output  | 2.85e-05   | 2.85e-05   | 2.85e-05   |   0.0 |  0.00
Modify  | 0.32744    | 0.32744    | 0.32744    |   0.0 |  0.31
Other   |            | 0.02286    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4738.00 ave        4738 max        4738 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      218242.0 ave      218242 max      218242 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218242
Ave neighs/atom = 54.560500
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.217894481246, Press = 1.37351378619474
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -7808.4162   -7808.4162   -7979.5664   -7979.5664    331.10166    331.10166    124798.35    124798.35     204.9441     204.9441 
   15000   -7809.8179   -7809.8179   -7979.3862   -7979.3862     328.0413     328.0413    124675.52    124675.52    671.13618    671.13618 
Loop time of 103.378 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.836 ns/day, 28.716 hours/ns, 9.673 timesteps/s
52.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 102.96     | 102.96     | 102.96     |   0.0 | 99.60
Neigh   | 0.057316   | 0.057316   | 0.057316   |   0.0 |  0.06
Comm    | 0.032879   | 0.032879   | 0.032879   |   0.0 |  0.03
Output  | 3.73e-05   | 3.73e-05   | 3.73e-05   |   0.0 |  0.00
Modify  | 0.30732    | 0.30732    | 0.30732    |   0.0 |  0.30
Other   |            | 0.01775    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4801.00 ave        4801 max        4801 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      218356.0 ave      218356 max      218356 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218356
Ave neighs/atom = 54.589000
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.161959299721, Press = 0.593182522503892
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -7809.8179   -7809.8179   -7979.3862   -7979.3862     328.0413     328.0413    124675.52    124675.52    671.13618    671.13618 
   16000   -7806.6755   -7806.6755   -7981.0129   -7981.0129    337.26755    337.26755    124642.07    124642.07     697.9244     697.9244 
Loop time of 97.7961 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.883 ns/day, 27.166 hours/ns, 10.225 timesteps/s
55.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 97.464     | 97.464     | 97.464     |   0.0 | 99.66
Neigh   | 0.038343   | 0.038343   | 0.038343   |   0.0 |  0.04
Comm    | 0.033555   | 0.033555   | 0.033555   |   0.0 |  0.03
Output  | 3.66e-05   | 3.66e-05   | 3.66e-05   |   0.0 |  0.00
Modify  | 0.24296    | 0.24296    | 0.24296    |   0.0 |  0.25
Other   |            | 0.01748    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4765.00 ave        4765 max        4765 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      218438.0 ave      218438 max      218438 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218438
Ave neighs/atom = 54.609500
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.140759697968, Press = 0.381048668528233
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -7806.6755   -7806.6755   -7981.0129   -7981.0129    337.26755    337.26755    124642.07    124642.07     697.9244     697.9244 
   17000   -7803.8605   -7803.8605   -7975.7454   -7975.7454    332.52291    332.52291    124807.06    124807.06    461.40342    461.40342 
Loop time of 96.6447 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.894 ns/day, 26.846 hours/ns, 10.347 timesteps/s
56.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.3       | 96.3       | 96.3       |   0.0 | 99.64
Neigh   | 0.051162   | 0.051162   | 0.051162   |   0.0 |  0.05
Comm    | 0.033243   | 0.033243   | 0.033243   |   0.0 |  0.03
Output  | 2.97e-05   | 2.97e-05   | 2.97e-05   |   0.0 |  0.00
Modify  | 0.24215    | 0.24215    | 0.24215    |   0.0 |  0.25
Other   |            | 0.01766    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4762.00 ave        4762 max        4762 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      218234.0 ave      218234 max      218234 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218234
Ave neighs/atom = 54.558500
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.063717770322, Press = 0.633132405067738
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -7803.8605   -7803.8605   -7975.7454   -7975.7454    332.52291    332.52291    124807.06    124807.06    461.40342    461.40342 
   18000   -7807.8235   -7807.8235   -7977.1855   -7977.1855    327.64215    327.64215    124903.12    124903.12   -77.995468   -77.995468 
Loop time of 86.2166 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.002 ns/day, 23.949 hours/ns, 11.599 timesteps/s
64.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.77      | 85.77      | 85.77      |   0.0 | 99.48
Neigh   | 0.07743    | 0.07743    | 0.07743    |   0.0 |  0.09
Comm    | 0.03866    | 0.03866    | 0.03866    |   0.0 |  0.04
Output  | 3.71e-05   | 3.71e-05   | 3.71e-05   |   0.0 |  0.00
Modify  | 0.2924     | 0.2924     | 0.2924     |   0.0 |  0.34
Other   |            | 0.03792    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4815.00 ave        4815 max        4815 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      218404.0 ave      218404 max      218404 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218404
Ave neighs/atom = 54.601000
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.000828373305, Press = 1.24615086455897
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -7807.8235   -7807.8235   -7977.1855   -7977.1855    327.64215    327.64215    124903.12    124903.12   -77.995468   -77.995468 
   19000   -7801.7815   -7801.7815   -7977.5816   -7977.5816    340.09715    340.09715    124818.29    124818.29    249.81852    249.81852 
Loop time of 90.0559 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.959 ns/day, 25.016 hours/ns, 11.104 timesteps/s
61.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 89.598     | 89.598     | 89.598     |   0.0 | 99.49
Neigh   | 0.057554   | 0.057554   | 0.057554   |   0.0 |  0.06
Comm    | 0.033078   | 0.033078   | 0.033078   |   0.0 |  0.04
Output  | 3.58e-05   | 3.58e-05   | 3.58e-05   |   0.0 |  0.00
Modify  | 0.34914    | 0.34914    | 0.34914    |   0.0 |  0.39
Other   |            | 0.01764    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4739.00 ave        4739 max        4739 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      218550.0 ave      218550 max      218550 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218550
Ave neighs/atom = 54.637500
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.067904945001, Press = 0.317628638000999
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -7801.7815   -7801.7815   -7977.5816   -7977.5816    340.09715    340.09715    124818.29    124818.29    249.81852    249.81852 
   20000   -7799.5866   -7799.5866   -7973.9779   -7973.9779    337.37179    337.37179    125091.78    125091.78   -503.56161   -503.56161 
Loop time of 80.0946 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.079 ns/day, 22.249 hours/ns, 12.485 timesteps/s
68.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.64      | 79.64      | 79.64      |   0.0 | 99.43
Neigh   | 0.06358    | 0.06358    | 0.06358    |   0.0 |  0.08
Comm    | 0.055606   | 0.055606   | 0.055606   |   0.0 |  0.07
Output  | 3.55e-05   | 3.55e-05   | 3.55e-05   |   0.0 |  0.00
Modify  | 0.26559    | 0.26559    | 0.26559    |   0.0 |  0.33
Other   |            | 0.07026    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4850.00 ave        4850 max        4850 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      218382.0 ave      218382 max      218382 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218382
Ave neighs/atom = 54.595500
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.122393366031, Press = -0.437101979067886
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -7799.5866   -7799.5866   -7973.9779   -7973.9779    337.37179    337.37179    125091.78    125091.78   -503.56161   -503.56161 
   21000   -7796.6632   -7796.6632   -7972.4352   -7972.4352    340.04285    340.04285    125182.37    125182.37   -709.47444   -709.47444 
Loop time of 78.1076 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.106 ns/day, 21.697 hours/ns, 12.803 timesteps/s
70.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.742     | 77.742     | 77.742     |   0.0 | 99.53
Neigh   | 0.072388   | 0.072388   | 0.072388   |   0.0 |  0.09
Comm    | 0.053166   | 0.053166   | 0.053166   |   0.0 |  0.07
Output  | 5.6e-05    | 5.6e-05    | 5.6e-05    |   0.0 |  0.00
Modify  | 0.22276    | 0.22276    | 0.22276    |   0.0 |  0.29
Other   |            | 0.01768    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4758.00 ave        4758 max        4758 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      218412.0 ave      218412 max      218412 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218412
Ave neighs/atom = 54.603000
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.103341559914, Press = 0.621911477446514
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -7796.6632   -7796.6632   -7972.4352   -7972.4352    340.04285    340.04285    125182.37    125182.37   -709.47444   -709.47444 
   22000   -7801.7058   -7801.7058   -7976.5595   -7976.5595     338.2664     338.2664    125019.16    125019.16   -424.50242   -424.50242 
Loop time of 77.5283 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.114 ns/day, 21.536 hours/ns, 12.899 timesteps/s
70.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.209     | 77.209     | 77.209     |   0.0 | 99.59
Neigh   | 0.035606   | 0.035606   | 0.035606   |   0.0 |  0.05
Comm    | 0.052735   | 0.052735   | 0.052735   |   0.0 |  0.07
Output  | 3.79e-05   | 3.79e-05   | 3.79e-05   |   0.0 |  0.00
Modify  | 0.21076    | 0.21076    | 0.21076    |   0.0 |  0.27
Other   |            | 0.01999    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4832.00 ave        4832 max        4832 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      218416.0 ave      218416 max      218416 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218416
Ave neighs/atom = 54.604000
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.157928747293, Press = 0.538462532772733
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -7801.7058   -7801.7058   -7976.5595   -7976.5595     338.2664     338.2664    125019.16    125019.16   -424.50242   -424.50242 
   23000   -7803.6249   -7803.6249   -7976.3396   -7976.3396    334.12833    334.12833    124930.16    124930.16   -52.519309   -52.519309 
Loop time of 79.6443 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.085 ns/day, 22.123 hours/ns, 12.556 timesteps/s
68.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.275     | 79.275     | 79.275     |   0.0 | 99.54
Neigh   | 0.053277   | 0.053277   | 0.053277   |   0.0 |  0.07
Comm    | 0.052761   | 0.052761   | 0.052761   |   0.0 |  0.07
Output  | 3.63e-05   | 3.63e-05   | 3.63e-05   |   0.0 |  0.00
Modify  | 0.22582    | 0.22582    | 0.22582    |   0.0 |  0.28
Other   |            | 0.03755    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4836.00 ave        4836 max        4836 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      218376.0 ave      218376 max      218376 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218376
Ave neighs/atom = 54.594000
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.119000418701, Press = 0.451482811392901
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -7803.6249   -7803.6249   -7976.3396   -7976.3396    334.12833    334.12833    124930.16    124930.16   -52.519309   -52.519309 
   24000   -7802.5482   -7802.5482   -7974.0607   -7974.0607     331.8026     331.8026    125020.39    125020.39   -271.19195   -271.19195 
Loop time of 77.9047 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.109 ns/day, 21.640 hours/ns, 12.836 timesteps/s
70.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.566     | 77.566     | 77.566     |   0.0 | 99.56
Neigh   | 0.057541   | 0.057541   | 0.057541   |   0.0 |  0.07
Comm    | 0.032644   | 0.032644   | 0.032644   |   0.0 |  0.04
Output  | 2.71e-05   | 2.71e-05   | 2.71e-05   |   0.0 |  0.00
Modify  | 0.23159    | 0.23159    | 0.23159    |   0.0 |  0.30
Other   |            | 0.01742    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4728.00 ave        4728 max        4728 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      218566.0 ave      218566 max      218566 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218566
Ave neighs/atom = 54.641500
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.117548892482, Press = 0.238844720297088
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -7802.5482   -7802.5482   -7974.0607   -7974.0607     331.8026     331.8026    125020.39    125020.39   -271.19195   -271.19195 
   25000   -7806.2561   -7806.2561   -7979.7824   -7979.7824    335.69843    335.69843    124705.77    124705.77    534.68052    534.68052 
Loop time of 82.2507 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.050 ns/day, 22.847 hours/ns, 12.158 timesteps/s
66.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.8       | 81.8       | 81.8       |   0.0 | 99.45
Neigh   | 0.052939   | 0.052939   | 0.052939   |   0.0 |  0.06
Comm    | 0.06842    | 0.06842    | 0.06842    |   0.0 |  0.08
Output  | 2.87e-05   | 2.87e-05   | 2.87e-05   |   0.0 |  0.00
Modify  | 0.28212    | 0.28212    | 0.28212    |   0.0 |  0.34
Other   |            | 0.04753    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4807.00 ave        4807 max        4807 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      218438.0 ave      218438 max      218438 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218438
Ave neighs/atom = 54.609500
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
124883.708881401

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0