# 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 5.430545687675476*${_u_distance}
variable latticeconst_converted equal 5.430545687675476*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.43054568767548
Lattice spacing in x,y,z = 5.4305457 5.4305457 5.4305457
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 (54.305457 54.305457 54.305457)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 28.0855*${_u_mass}
variable mass_converted equal 28.0855*1

kim_interactions Si
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_LenoskySadighAlonso_2000_Si__MO_533426548156_000
pair_coeff * * Si
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 28.0855

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 160151.280490546    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160151.280490546/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160151.280490546/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 160151.280490546/(1*1*${_u_distance})
variable      V0_metal equal 160151.280490546/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 160151.280490546*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 160151.280490546 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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.677 | 4.677 | 4.677 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -36509.899   -36509.899    -36854.36    -36854.36       333.15       333.15    160151.28    160151.28    2297.3495    2297.3495 
    1000    -36116.69    -36116.69   -36460.865   -36460.865    332.87291    332.87291    158396.92    158396.92     214.4868     214.4868 
Loop time of 59.7386 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.446 ns/day, 16.594 hours/ns, 16.740 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.405     | 59.405     | 59.405     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038834   | 0.038834   | 0.038834   |   0.0 |  0.07
Output  | 5e-05      | 5e-05      | 5e-05      |   0.0 |  0.00
Modify  | 0.2675     | 0.2675     | 0.2675     |   0.0 |  0.45
Other   |            | 0.02688    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -36116.69    -36116.69   -36460.865   -36460.865    332.87291    332.87291    158396.92    158396.92     214.4868     214.4868 
    2000   -36154.409   -36154.409   -36494.263   -36494.263    328.69438    328.69438    158520.25    158520.25    407.17252    407.17252 
Loop time of 58.846 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.468 ns/day, 16.346 hours/ns, 16.994 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.518     | 58.518     | 58.518     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037936   | 0.037936   | 0.037936   |   0.0 |  0.06
Output  | 5.74e-05   | 5.74e-05   | 5.74e-05   |   0.0 |  0.00
Modify  | 0.26385    | 0.26385    | 0.26385    |   0.0 |  0.45
Other   |            | 0.02637    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      390912.0 ave      390912 max      390912 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 390912
Ave neighs/atom = 48.864000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -36154.409   -36154.409   -36494.263   -36494.263    328.69438    328.69438    158520.25    158520.25    407.17252    407.17252 
    3000   -36128.334   -36128.334   -36477.266   -36477.266     337.4745     337.4745    158366.17    158366.17    230.80921    230.80921 
Loop time of 58.9809 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.465 ns/day, 16.384 hours/ns, 16.955 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.653     | 58.653     | 58.653     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037906   | 0.037906   | 0.037906   |   0.0 |  0.06
Output  | 4.84e-05   | 4.84e-05   | 4.84e-05   |   0.0 |  0.00
Modify  | 0.26372    | 0.26372    | 0.26372    |   0.0 |  0.45
Other   |            | 0.02633    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      388140.0 ave      388140 max      388140 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 388140
Ave neighs/atom = 48.517500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -36128.334   -36128.334   -36477.266   -36477.266     337.4745     337.4745    158366.17    158366.17    230.80921    230.80921 
    4000   -36150.224   -36150.224    -36488.52    -36488.52    327.18736    327.18736    158532.74    158532.74   -46.137569   -46.137569 
Loop time of 58.4092 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.479 ns/day, 16.225 hours/ns, 17.121 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.083     | 58.083     | 58.083     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037628   | 0.037628   | 0.037628   |   0.0 |  0.06
Output  | 4.78e-05   | 4.78e-05   | 4.78e-05   |   0.0 |  0.00
Modify  | 0.26239    | 0.26239    | 0.26239    |   0.0 |  0.45
Other   |            | 0.02616    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6726.00 ave        6726 max        6726 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:      391102.0 ave      391102 max      391102 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 391102
Ave neighs/atom = 48.887750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -36150.224   -36150.224    -36488.52    -36488.52    327.18736    327.18736    158532.74    158532.74   -46.137569   -46.137569 
    5000    -36130.67    -36130.67    -36477.46    -36477.46    335.40258    335.40258    158328.01    158328.01    645.84298    645.84298 
Loop time of 58.2541 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.483 ns/day, 16.182 hours/ns, 17.166 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.927     | 57.927     | 57.927     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037865   | 0.037865   | 0.037865   |   0.0 |  0.06
Output  | 3.65e-05   | 3.65e-05   | 3.65e-05   |   0.0 |  0.00
Modify  | 0.26294    | 0.26294    | 0.26294    |   0.0 |  0.45
Other   |            | 0.02617    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6729.00 ave        6729 max        6729 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:      389076.0 ave      389076 max      389076 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 389076
Ave neighs/atom = 48.634500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 335.453379643692, Press = 34.1134955933266
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    -36130.67    -36130.67    -36477.46    -36477.46    335.40258    335.40258    158328.01    158328.01    645.84298    645.84298 
    6000   -36148.109   -36148.109   -36485.973   -36485.973    326.76984    326.76984    158430.17    158430.17    191.22865    191.22865 
Loop time of 58.9803 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.465 ns/day, 16.383 hours/ns, 16.955 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.646     | 58.646     | 58.646     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037848   | 0.037848   | 0.037848   |   0.0 |  0.06
Output  | 4.44e-05   | 4.44e-05   | 4.44e-05   |   0.0 |  0.00
Modify  | 0.26976    | 0.26976    | 0.26976    |   0.0 |  0.46
Other   |            | 0.02627    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6726.00 ave        6726 max        6726 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:      390598.0 ave      390598 max      390598 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 390598
Ave neighs/atom = 48.824750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.531502100238, Press = -29.1257771079985
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -36148.109   -36148.109   -36485.973   -36485.973    326.76984    326.76984    158430.17    158430.17    191.22865    191.22865 
    7000   -36132.554   -36132.554   -36482.052   -36482.052    338.02153    338.02153    158464.38    158464.38    263.33027    263.33027 
Loop time of 58.806 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.469 ns/day, 16.335 hours/ns, 17.005 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.472     | 58.472     | 58.472     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037979   | 0.037979   | 0.037979   |   0.0 |  0.06
Output  | 3.67e-05   | 3.67e-05   | 3.67e-05   |   0.0 |  0.00
Modify  | 0.26972    | 0.26972    | 0.26972    |   0.0 |  0.46
Other   |            | 0.02636    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      390002.0 ave      390002 max      390002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 390002
Ave neighs/atom = 48.750250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.262596877784, Press = -9.87830219989637
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -36132.554   -36132.554   -36482.052   -36482.052    338.02153    338.02153    158464.38    158464.38    263.33027    263.33027 
    8000   -36145.837   -36145.837   -36485.574   -36485.574    328.58133    328.58133    158503.67    158503.67   -335.31889   -335.31889 
Loop time of 60.2244 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.435 ns/day, 16.729 hours/ns, 16.605 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.886     | 59.886     | 59.886     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03842    | 0.03842    | 0.03842    |   0.0 |  0.06
Output  | 3.64e-05   | 3.64e-05   | 3.64e-05   |   0.0 |  0.00
Modify  | 0.2732     | 0.2732     | 0.2732     |   0.0 |  0.45
Other   |            | 0.02677    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6726.00 ave        6726 max        6726 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:      389678.0 ave      389678 max      389678 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 389678
Ave neighs/atom = 48.709750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.274374440221, Press = -10.6896024110947
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -36145.837   -36145.837   -36485.574   -36485.574    328.58133    328.58133    158503.67    158503.67   -335.31889   -335.31889 
    9000   -36134.024   -36134.024   -36481.121   -36481.121    335.69893    335.69893    158583.93    158583.93   -473.37746   -473.37746 
Loop time of 58.7293 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.471 ns/day, 16.314 hours/ns, 17.027 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.396     | 58.396     | 58.396     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037978   | 0.037978   | 0.037978   |   0.0 |  0.06
Output  | 4.46e-05   | 4.46e-05   | 4.46e-05   |   0.0 |  0.00
Modify  | 0.2694     | 0.2694     | 0.2694     |   0.0 |  0.46
Other   |            | 0.02613    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      389844.0 ave      389844 max      389844 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 389844
Ave neighs/atom = 48.730500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.211051041791, Press = 2.89312028612997
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -36134.024   -36134.024   -36481.121   -36481.121    335.69893    335.69893    158583.93    158583.93   -473.37746   -473.37746 
   10000   -36146.033   -36146.033   -36489.108   -36489.108    331.80892    331.80892    158470.84    158470.84    80.780313    80.780313 
Loop time of 58.4246 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.479 ns/day, 16.229 hours/ns, 17.116 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.092     | 58.092     | 58.092     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037989   | 0.037989   | 0.037989   |   0.0 |  0.07
Output  | 3.64e-05   | 3.64e-05   | 3.64e-05   |   0.0 |  0.00
Modify  | 0.26801    | 0.26801    | 0.26801    |   0.0 |  0.46
Other   |            | 0.02614    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      389170.0 ave      389170 max      389170 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 389170
Ave neighs/atom = 48.646250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.241238267713, Press = 1.3054811317788
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -36146.033   -36146.033   -36489.108   -36489.108    331.80892    331.80892    158470.84    158470.84    80.780313    80.780313 
   11000   -36131.684   -36131.684    -36479.15    -36479.15    336.05612    336.05612    158527.06    158527.06   -315.19341   -315.19341 
Loop time of 58.1569 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.486 ns/day, 16.155 hours/ns, 17.195 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.825     | 57.825     | 57.825     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037736   | 0.037736   | 0.037736   |   0.0 |  0.06
Output  | 4.47e-05   | 4.47e-05   | 4.47e-05   |   0.0 |  0.00
Modify  | 0.26792    | 0.26792    | 0.26792    |   0.0 |  0.46
Other   |            | 0.02606    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6727.00 ave        6727 max        6727 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:      389640.0 ave      389640 max      389640 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 389640
Ave neighs/atom = 48.705000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.286846082915, Press = 0.812920694902163
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -36131.684   -36131.684    -36479.15    -36479.15    336.05612    336.05612    158527.06    158527.06   -315.19341   -315.19341 
   12000   -36143.378   -36143.378   -36489.483   -36489.483    334.73975    334.73975    158453.25    158453.25    164.50849    164.50849 
Loop time of 58.3958 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.480 ns/day, 16.221 hours/ns, 17.125 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.063     | 58.063     | 58.063     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037794   | 0.037794   | 0.037794   |   0.0 |  0.06
Output  | 5.46e-05   | 5.46e-05   | 5.46e-05   |   0.0 |  0.00
Modify  | 0.26902    | 0.26902    | 0.26902    |   0.0 |  0.46
Other   |            | 0.02615    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6727.00 ave        6727 max        6727 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:      389906.0 ave      389906 max      389906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 389906
Ave neighs/atom = 48.738250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.336719935682, Press = 0.261331970525504
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -36143.378   -36143.378   -36489.483   -36489.483    334.73975    334.73975    158453.25    158453.25    164.50849    164.50849 
   13000   -36135.994   -36135.994   -36480.808   -36480.808    333.49062    333.49062    158569.66    158569.66   -609.16344   -609.16344 
Loop time of 58.0993 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.487 ns/day, 16.139 hours/ns, 17.212 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.766     | 57.766     | 57.766     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03789    | 0.03789    | 0.03789    |   0.0 |  0.07
Output  | 3.64e-05   | 3.64e-05   | 3.64e-05   |   0.0 |  0.00
Modify  | 0.26894    | 0.26894    | 0.26894    |   0.0 |  0.46
Other   |            | 0.0261     |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6726.00 ave        6726 max        6726 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:      389734.0 ave      389734 max      389734 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 389734
Ave neighs/atom = 48.716750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.437286462995, Press = -2.42471378292428
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -36135.994   -36135.994   -36480.808   -36480.808    333.49062    333.49062    158569.66    158569.66   -609.16344   -609.16344 
   14000   -36145.614   -36145.614   -36485.723   -36485.723    328.94079    328.94079    158652.13    158652.13   -932.37638   -932.37638 
Loop time of 58.0976 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.487 ns/day, 16.138 hours/ns, 17.212 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.766     | 57.766     | 57.766     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037757   | 0.037757   | 0.037757   |   0.0 |  0.06
Output  | 6.32e-05   | 6.32e-05   | 6.32e-05   |   0.0 |  0.00
Modify  | 0.26816    | 0.26816    | 0.26816    |   0.0 |  0.46
Other   |            | 0.02604    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      389656.0 ave      389656 max      389656 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 389656
Ave neighs/atom = 48.707000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.429443611039, Press = -1.19176442958534
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -36145.614   -36145.614   -36485.723   -36485.723    328.94079    328.94079    158652.13    158652.13   -932.37638   -932.37638 
   15000   -36136.892   -36136.892   -36482.223   -36482.223    333.99089    333.99089    158486.77    158486.77    -197.9809    -197.9809 
Loop time of 58.4803 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.477 ns/day, 16.245 hours/ns, 17.100 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.147     | 58.147     | 58.147     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037783   | 0.037783   | 0.037783   |   0.0 |  0.06
Output  | 4.43e-05   | 4.43e-05   | 4.43e-05   |   0.0 |  0.00
Modify  | 0.26887    | 0.26887    | 0.26887    |   0.0 |  0.46
Other   |            | 0.02623    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6726.00 ave        6726 max        6726 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:      389124.0 ave      389124 max      389124 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 389124
Ave neighs/atom = 48.640500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.264687778592, Press = 0.79902730762021
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -36136.892   -36136.892   -36482.223   -36482.223    333.99089    333.99089    158486.77    158486.77    -197.9809    -197.9809 
   16000   -36151.008   -36151.008   -36485.095   -36485.095    323.11656    323.11656    158387.87    158387.87    501.29749    501.29749 
Loop time of 58.287 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.482 ns/day, 16.191 hours/ns, 17.156 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.955     | 57.955     | 57.955     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03776    | 0.03776    | 0.03776    |   0.0 |  0.06
Output  | 3.65e-05   | 3.65e-05   | 3.65e-05   |   0.0 |  0.00
Modify  | 0.26797    | 0.26797    | 0.26797    |   0.0 |  0.46
Other   |            | 0.02601    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6727.00 ave        6727 max        6727 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:      390000.0 ave      390000 max      390000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 390000
Ave neighs/atom = 48.750000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.196733464136, Press = 0.315390506240811
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -36151.008   -36151.008   -36485.095   -36485.095    323.11656    323.11656    158387.87    158387.87    501.29749    501.29749 
   17000   -36135.792   -36135.792   -36480.374   -36480.374    333.26643    333.26643    158425.71    158425.71    48.076356    48.076356 
Loop time of 59.5681 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.450 ns/day, 16.547 hours/ns, 16.788 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.232     | 59.232     | 59.232     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038094   | 0.038094   | 0.038094   |   0.0 |  0.06
Output  | 4.49e-05   | 4.49e-05   | 4.49e-05   |   0.0 |  0.00
Modify  | 0.27145    | 0.27145    | 0.27145    |   0.0 |  0.46
Other   |            | 0.02664    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6727.00 ave        6727 max        6727 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:      390072.0 ave      390072 max      390072 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 390072
Ave neighs/atom = 48.759000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.127993674654, Press = -0.498380191399889
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -36135.792   -36135.792   -36480.374   -36480.374    333.26643    333.26643    158425.71    158425.71    48.076356    48.076356 
   18000    -36134.74    -36134.74   -36483.037   -36483.037    336.85987    336.85987    158406.54    158406.54    287.73333    287.73333 
Loop time of 58.1154 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.487 ns/day, 16.143 hours/ns, 17.207 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.784     | 57.784     | 57.784     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037834   | 0.037834   | 0.037834   |   0.0 |  0.07
Output  | 4.45e-05   | 4.45e-05   | 4.45e-05   |   0.0 |  0.00
Modify  | 0.26746    | 0.26746    | 0.26746    |   0.0 |  0.46
Other   |            | 0.02601    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      390532.0 ave      390532 max      390532 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 390532
Ave neighs/atom = 48.816500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.153711807033, Press = -0.406156017830699
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000    -36134.74    -36134.74   -36483.037   -36483.037    336.85987    336.85987    158406.54    158406.54    287.73333    287.73333 
   19000   -36132.768   -36132.768   -36482.622   -36482.622     338.3662     338.3662     158439.3     158439.3    133.37184    133.37184 
Loop time of 58.3227 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.481 ns/day, 16.201 hours/ns, 17.146 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.991     | 57.991     | 57.991     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037601   | 0.037601   | 0.037601   |   0.0 |  0.06
Output  | 3.68e-05   | 3.68e-05   | 3.68e-05   |   0.0 |  0.00
Modify  | 0.26812    | 0.26812    | 0.26812    |   0.0 |  0.46
Other   |            | 0.02608    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6730.00 ave        6730 max        6730 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:      390508.0 ave      390508 max      390508 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 390508
Ave neighs/atom = 48.813500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.218257713378, Press = 1.06837710439057
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -36132.768   -36132.768   -36482.622   -36482.622     338.3662     338.3662     158439.3     158439.3    133.37184    133.37184 
   20000   -36147.754   -36147.754   -36486.112   -36486.112     327.2473     327.2473    158279.18    158279.18    907.16324    907.16324 
Loop time of 58.449 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.478 ns/day, 16.236 hours/ns, 17.109 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.117     | 58.117     | 58.117     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037911   | 0.037911   | 0.037911   |   0.0 |  0.06
Output  | 3.65e-05   | 3.65e-05   | 3.65e-05   |   0.0 |  0.00
Modify  | 0.26828    | 0.26828    | 0.26828    |   0.0 |  0.46
Other   |            | 0.02615    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6727.00 ave        6727 max        6727 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:      389978.0 ave      389978 max      389978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 389978
Ave neighs/atom = 48.747250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.216644447679, Press = 1.10411271030485
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -36147.754   -36147.754   -36486.112   -36486.112     327.2473     327.2473    158279.18    158279.18    907.16324    907.16324 
   21000   -36139.662   -36139.662   -36480.448   -36480.448    329.59492    329.59492    158397.37    158397.37    72.793131    72.793131 
Loop time of 60.3029 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.433 ns/day, 16.751 hours/ns, 16.583 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.963     | 59.963     | 59.963     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038488   | 0.038488   | 0.038488   |   0.0 |  0.06
Output  | 6.75e-05   | 6.75e-05   | 6.75e-05   |   0.0 |  0.00
Modify  | 0.27467    | 0.27467    | 0.27467    |   0.0 |  0.46
Other   |            | 0.02684    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6726.00 ave        6726 max        6726 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:      390666.0 ave      390666 max      390666 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 390666
Ave neighs/atom = 48.833250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.144162991875, Press = -0.531511097594459
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -36139.662   -36139.662   -36480.448   -36480.448    329.59492    329.59492    158397.37    158397.37    72.793131    72.793131 
   22000    -36143.96    -36143.96   -36482.962   -36482.962    327.87064    327.87064    158480.61    158480.61   -200.85361   -200.85361 
Loop time of 57.5445 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.501 ns/day, 15.985 hours/ns, 17.378 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.214     | 57.214     | 57.214     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037765   | 0.037765   | 0.037765   |   0.0 |  0.07
Output  | 4.39e-05   | 4.39e-05   | 4.39e-05   |   0.0 |  0.00
Modify  | 0.26667    | 0.26667    | 0.26667    |   0.0 |  0.46
Other   |            | 0.02581    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6728.00 ave        6728 max        6728 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:      390568.0 ave      390568 max      390568 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 390568
Ave neighs/atom = 48.821000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.153247771833, Press = -1.18628404521936
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000    -36143.96    -36143.96   -36482.962   -36482.962    327.87064    327.87064    158480.61    158480.61   -200.85361   -200.85361 
   23000   -36143.236   -36143.236   -36485.949   -36485.949    331.45885    331.45885    158612.57    158612.57   -480.33171   -480.33171 
Loop time of 56.3857 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.532 ns/day, 15.663 hours/ns, 17.735 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.06      | 56.06      | 56.06      |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036934   | 0.036934   | 0.036934   |   0.0 |  0.07
Output  | 3.66e-05   | 3.66e-05   | 3.66e-05   |   0.0 |  0.00
Modify  | 0.26347    | 0.26347    | 0.26347    |   0.0 |  0.47
Other   |            | 0.02546    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6726.00 ave        6726 max        6726 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:      389942.0 ave      389942 max      389942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 389942
Ave neighs/atom = 48.742750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.158889904149, Press = -1.59479224531324
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -36143.236   -36143.236   -36485.949   -36485.949    331.45885    331.45885    158612.57    158612.57   -480.33171   -480.33171 
   24000   -36138.419   -36138.419   -36488.469   -36488.469    338.55576    338.55576     158614.8     158614.8   -429.68279   -429.68279 
Loop time of 55.1443 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.567 ns/day, 15.318 hours/ns, 18.134 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.824     | 54.824     | 54.824     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036478   | 0.036478   | 0.036478   |   0.0 |  0.07
Output  | 3.65e-05   | 3.65e-05   | 3.65e-05   |   0.0 |  0.00
Modify  | 0.25894    | 0.25894    | 0.25894    |   0.0 |  0.47
Other   |            | 0.02493    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      388794.0 ave      388794 max      388794 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 388794
Ave neighs/atom = 48.599250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.067824369608, Press = 0.87600493679841
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -36138.419   -36138.419   -36488.469   -36488.469    338.55576    338.55576     158614.8     158614.8   -429.68279   -429.68279 
   25000   -36148.587   -36148.587   -36486.878   -36486.878     327.1825     327.1825    158594.16    158594.16   -475.28513   -475.28513 
Loop time of 56.2722 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.535 ns/day, 15.631 hours/ns, 17.771 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.948     | 55.948     | 55.948     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036703   | 0.036703   | 0.036703   |   0.0 |  0.07
Output  | 4.46e-05   | 4.46e-05   | 4.46e-05   |   0.0 |  0.00
Modify  | 0.2621     | 0.2621     | 0.2621     |   0.0 |  0.47
Other   |            | 0.02536    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6729.00 ave        6729 max        6729 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:      388680.0 ave      388680 max      388680 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 388680
Ave neighs/atom = 48.585000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.049202291499, Press = 0.554939046724984
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -36148.587   -36148.587   -36486.878   -36486.878     327.1825     327.1825    158594.16    158594.16   -475.28513   -475.28513 
   26000   -36140.292   -36140.292   -36480.832   -36480.832    329.35788    329.35788    158494.39    158494.39   -185.46488   -185.46488 
Loop time of 55.9056 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.545 ns/day, 15.529 hours/ns, 17.887 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.582     | 55.582     | 55.582     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036903   | 0.036903   | 0.036903   |   0.0 |  0.07
Output  | 3.66e-05   | 3.66e-05   | 3.66e-05   |   0.0 |  0.00
Modify  | 0.26158    | 0.26158    | 0.26158    |   0.0 |  0.47
Other   |            | 0.02528    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      388906.0 ave      388906 max      388906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 388906
Ave neighs/atom = 48.613250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
158475.308610498

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0