# 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 5.429999992251397*${_u_distance}
variable latticeconst_converted equal 5.429999992251397*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.4299999922514
Lattice spacing in x,y,z = 5.4300000 5.4300000 5.4300000
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 (54.300000 54.300000 54.300000)
  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_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_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 160103.0063146    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160103.0063146/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160103.0063146/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 160103.0063146/(1*1*${_u_distance})
variable      V0_metal equal 160103.0063146/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 160103.0063146*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 160103.0063146 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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.894 | 7.894 | 7.894 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -36695.538   -36695.538   -37039.999   -37039.999       333.15       333.15    160103.01    160103.01    2298.0477    2298.0477 
    1000    -36301.89    -36301.89   -36655.603   -36655.603    342.09783    342.09783    163357.66    163357.66   -433.12119   -433.12119 
Loop time of 88.3646 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.978 ns/day, 24.546 hours/ns, 11.317 timesteps/s
48.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.619     | 87.619     | 87.619     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11158    | 0.11158    | 0.11158    |   0.0 |  0.13
Output  | 6.11e-05   | 6.11e-05   | 6.11e-05   |   0.0 |  0.00
Modify  | 0.53951    | 0.53951    | 0.53951    |   0.0 |  0.61
Other   |            | 0.09476    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      560000.0 ave      560000 max      560000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560000
Ave neighs/atom = 70.000000
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) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -36301.89    -36301.89   -36655.603   -36655.603    342.09783    342.09783    163357.66    163357.66   -433.12119   -433.12119 
    2000   -36339.473   -36339.473   -36667.607   -36667.607    317.35908    317.35908    163086.42    163086.42    383.23973    383.23973 
Loop time of 96.2758 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.897 ns/day, 26.743 hours/ns, 10.387 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    | 95.399     | 95.399     | 95.399     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10184    | 0.10184    | 0.10184    |   0.0 |  0.11
Output  | 6.04e-05   | 6.04e-05   | 6.04e-05   |   0.0 |  0.00
Modify  | 0.69478    | 0.69478    | 0.69478    |   0.0 |  0.72
Other   |            | 0.08021    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8599.00 ave        8599 max        8599 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:      573282.0 ave      573282 max      573282 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 573282
Ave neighs/atom = 71.660250
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) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -36339.473   -36339.473   -36667.607   -36667.607    317.35908    317.35908    163086.42    163086.42    383.23973    383.23973 
    3000   -36315.521   -36315.521   -36660.601   -36660.601    333.74849    333.74849    163162.58    163162.58    454.04499    454.04499 
Loop time of 96.9685 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.891 ns/day, 26.936 hours/ns, 10.313 timesteps/s
47.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.062     | 96.062     | 96.062     |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12593    | 0.12593    | 0.12593    |   0.0 |  0.13
Output  | 5.66e-05   | 5.66e-05   | 5.66e-05   |   0.0 |  0.00
Modify  | 0.73634    | 0.73634    | 0.73634    |   0.0 |  0.76
Other   |            | 0.0442     |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8593.00 ave        8593 max        8593 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:      575184.0 ave      575184 max      575184 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 575184
Ave neighs/atom = 71.898000
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) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -36315.521   -36315.521   -36660.601   -36660.601    333.74849    333.74849    163162.58    163162.58    454.04499    454.04499 
    4000   -36334.277   -36334.277   -36671.359   -36671.359    326.01325    326.01325    163124.19    163124.19    101.09337    101.09337 
Loop time of 94.1567 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.918 ns/day, 26.155 hours/ns, 10.621 timesteps/s
48.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 93.291     | 93.291     | 93.291     |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2084     | 0.2084     | 0.2084     |   0.0 |  0.22
Output  | 5.95e-05   | 5.95e-05   | 5.95e-05   |   0.0 |  0.00
Modify  | 0.59172    | 0.59172    | 0.59172    |   0.0 |  0.63
Other   |            | 0.0656     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8596.00 ave        8596 max        8596 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:      575270.0 ave      575270 max      575270 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 575270
Ave neighs/atom = 71.908750
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) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -36334.277   -36334.277   -36671.359   -36671.359    326.01325    326.01325    163124.19    163124.19    101.09337    101.09337 
    5000   -36318.583   -36318.583   -36668.122   -36668.122    338.06121    338.06121    163192.85    163192.85  -0.26953519  -0.26953519 
Loop time of 98.1307 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.880 ns/day, 27.259 hours/ns, 10.190 timesteps/s
46.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 97.272     | 97.272     | 97.272     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10498    | 0.10498    | 0.10498    |   0.0 |  0.11
Output  | 4.55e-05   | 4.55e-05   | 4.55e-05   |   0.0 |  0.00
Modify  | 0.71888    | 0.71888    | 0.71888    |   0.0 |  0.73
Other   |            | 0.03516    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8593.00 ave        8593 max        8593 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:      574696.0 ave      574696 max      574696 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 574696
Ave neighs/atom = 71.837000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 336.096994018632, Press = 84.3772059724475
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -36318.583   -36318.583   -36668.122   -36668.122    338.06121    338.06121    163192.85    163192.85  -0.26953519  -0.26953519 
    6000   -36332.476   -36332.476   -36668.781   -36668.781    325.26156    325.26156    163119.75    163119.75    223.97185    223.97185 
Loop time of 97.9104 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.882 ns/day, 27.197 hours/ns, 10.213 timesteps/s
46.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 97.124     | 97.124     | 97.124     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10815    | 0.10815    | 0.10815    |   0.0 |  0.11
Output  | 4.63e-05   | 4.63e-05   | 4.63e-05   |   0.0 |  0.00
Modify  | 0.60416    | 0.60416    | 0.60416    |   0.0 |  0.62
Other   |            | 0.07395    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8596.00 ave        8596 max        8596 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:      574710.0 ave      574710 max      574710 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 574710
Ave neighs/atom = 71.838750
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 = 333.171882755108, Press = 7.61233039042642
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -36332.476   -36332.476   -36668.781   -36668.781    325.26156    325.26156    163119.75    163119.75    223.97185    223.97185 
    7000   -36320.873   -36320.873   -36663.714   -36663.714    331.58327    331.58327    163144.51    163144.51    349.63856    349.63856 
Loop time of 95.451 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.905 ns/day, 26.514 hours/ns, 10.477 timesteps/s
47.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 94.547     | 94.547     | 94.547     |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12062    | 0.12062    | 0.12062    |   0.0 |  0.13
Output  | 3.73e-05   | 3.73e-05   | 3.73e-05   |   0.0 |  0.00
Modify  | 0.68825    | 0.68825    | 0.68825    |   0.0 |  0.72
Other   |            | 0.0947     |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8596.00 ave        8596 max        8596 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:      575036.0 ave      575036 max      575036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 575036
Ave neighs/atom = 71.879500
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 = 333.334986278448, Press = 9.3175607448945
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -36320.873   -36320.873   -36663.714   -36663.714    331.58327    331.58327    163144.51    163144.51    349.63856    349.63856 
    8000   -36328.815   -36328.815   -36670.535   -36670.535    330.49916    330.49916    162980.44    162980.44    1059.5392    1059.5392 
Loop time of 96.9388 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.891 ns/day, 26.927 hours/ns, 10.316 timesteps/s
47.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.112     | 96.112     | 96.112     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09969    | 0.09969    | 0.09969    |   0.0 |  0.10
Output  | 4.58e-05   | 4.58e-05   | 4.58e-05   |   0.0 |  0.00
Modify  | 0.67322    | 0.67322    | 0.67322    |   0.0 |  0.69
Other   |            | 0.0541     |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8599.00 ave        8599 max        8599 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:      574856.0 ave      574856 max      574856 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 574856
Ave neighs/atom = 71.857000
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 = 333.180810407102, Press = -6.53404872913289
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -36328.815   -36328.815   -36670.535   -36670.535    330.49916    330.49916    162980.44    162980.44    1059.5392    1059.5392 
    9000   -36323.111   -36323.111   -36667.239   -36667.239     332.8279     332.8279    163358.56    163358.56   -1023.3665   -1023.3665 
Loop time of 96.9123 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.892 ns/day, 26.920 hours/ns, 10.319 timesteps/s
47.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.009     | 96.009     | 96.009     |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12035    | 0.12035    | 0.12035    |   0.0 |  0.12
Output  | 3.81e-05   | 3.81e-05   | 3.81e-05   |   0.0 |  0.00
Modify  | 0.66071    | 0.66071    | 0.66071    |   0.0 |  0.68
Other   |            | 0.1223     |            |       |  0.13

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      574642.0 ave      574642 max      574642 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 574642
Ave neighs/atom = 71.830250
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 = 333.252324428104, Press = -1.66313622304644
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -36323.111   -36323.111   -36667.239   -36667.239     332.8279     332.8279    163358.56    163358.56   -1023.3665   -1023.3665 
   10000   -36327.607   -36327.607   -36673.536   -36673.536    334.56942    334.56942    163162.87    163162.87   -54.348502   -54.348502 
Loop time of 95.6246 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.904 ns/day, 26.562 hours/ns, 10.458 timesteps/s
48.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 94.789     | 94.789     | 94.789     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10172    | 0.10172    | 0.10172    |   0.0 |  0.11
Output  | 4.75e-05   | 4.75e-05   | 4.75e-05   |   0.0 |  0.00
Modify  | 0.67728    | 0.67728    | 0.67728    |   0.0 |  0.71
Other   |            | 0.05672    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8592.00 ave        8592 max        8592 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:      573576.0 ave      573576 max      573576 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 573576
Ave neighs/atom = 71.697000
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 = 333.174290433907, Press = 2.60190033253624
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -36327.607   -36327.607   -36673.536   -36673.536    334.56942    334.56942    163162.87    163162.87   -54.348502   -54.348502 
   11000   -36325.856   -36325.856   -36672.436   -36672.436    335.19931    335.19931    163109.14    163109.14    307.92823    307.92823 
Loop time of 94.7882 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.912 ns/day, 26.330 hours/ns, 10.550 timesteps/s
48.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 93.917     | 93.917     | 93.917     |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19881    | 0.19881    | 0.19881    |   0.0 |  0.21
Output  | 4.55e-05   | 4.55e-05   | 4.55e-05   |   0.0 |  0.00
Modify  | 0.61849    | 0.61849    | 0.61849    |   0.0 |  0.65
Other   |            | 0.054      |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8593.00 ave        8593 max        8593 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:      573984.0 ave      573984 max      573984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 573984
Ave neighs/atom = 71.748000
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 = 333.296574609408, Press = -1.33048459142928
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -36325.856   -36325.856   -36672.436   -36672.436    335.19931    335.19931    163109.14    163109.14    307.92823    307.92823 
   12000   -36318.208   -36318.208   -36664.885   -36664.885    335.29295    335.29295    163229.76    163229.76   -176.36918   -176.36918 
Loop time of 89.1626 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.969 ns/day, 24.767 hours/ns, 11.215 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    | 88.248     | 88.248     | 88.248     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079902   | 0.079902   | 0.079902   |   0.0 |  0.09
Output  | 3.63e-05   | 3.63e-05   | 3.63e-05   |   0.0 |  0.00
Modify  | 0.76301    | 0.76301    | 0.76301    |   0.0 |  0.86
Other   |            | 0.07173    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8599.00 ave        8599 max        8599 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:      573922.0 ave      573922 max      573922 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 573922
Ave neighs/atom = 71.740250
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 = 333.378420046647, Press = 0.102128333818778
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -36318.208   -36318.208   -36664.885   -36664.885    335.29295    335.29295    163229.76    163229.76   -176.36918   -176.36918 
   13000   -36329.078   -36329.078   -36667.579   -36667.579    327.38487    327.38487     163119.1     163119.1     275.2464     275.2464 
Loop time of 90.7702 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.952 ns/day, 25.214 hours/ns, 11.017 timesteps/s
50.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 89.873     | 89.873     | 89.873     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14463    | 0.14463    | 0.14463    |   0.0 |  0.16
Output  | 4.28e-05   | 4.28e-05   | 4.28e-05   |   0.0 |  0.00
Modify  | 0.68755    | 0.68755    | 0.68755    |   0.0 |  0.76
Other   |            | 0.06544    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8590.00 ave        8590 max        8590 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:      574788.0 ave      574788 max      574788 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 574788
Ave neighs/atom = 71.848500
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 = 333.489357476589, Press = 1.85437941172783
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -36329.078   -36329.078   -36667.579   -36667.579    327.38487    327.38487     163119.1     163119.1     275.2464     275.2464 
   14000   -36329.719   -36329.719   -36672.027   -36672.027    331.06819    331.06819    163057.63    163057.63    576.78045    576.78045 
Loop time of 93.1259 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.928 ns/day, 25.868 hours/ns, 10.738 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    | 92.412     | 92.412     | 92.412     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11134    | 0.11134    | 0.11134    |   0.0 |  0.12
Output  | 4.49e-05   | 4.49e-05   | 4.49e-05   |   0.0 |  0.00
Modify  | 0.54903    | 0.54903    | 0.54903    |   0.0 |  0.59
Other   |            | 0.05349    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8599.00 ave        8599 max        8599 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:      575124.0 ave      575124 max      575124 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 575124
Ave neighs/atom = 71.890500
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 = 333.520693213868, Press = -2.39319593389699
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -36329.719   -36329.719   -36672.027   -36672.027    331.06819    331.06819    163057.63    163057.63    576.78045    576.78045 
   15000   -36318.197   -36318.197   -36664.088   -36664.088    334.53232    334.53232     163409.5     163409.5   -1156.5532   -1156.5532 
Loop time of 92.1519 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.938 ns/day, 25.598 hours/ns, 10.852 timesteps/s
49.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 91.365     | 91.365     | 91.365     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095033   | 0.095033   | 0.095033   |   0.0 |  0.10
Output  | 3.74e-05   | 3.74e-05   | 3.74e-05   |   0.0 |  0.00
Modify  | 0.6384     | 0.6384     | 0.6384     |   0.0 |  0.69
Other   |            | 0.05391    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8596.00 ave        8596 max        8596 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:      574808.0 ave      574808 max      574808 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 574808
Ave neighs/atom = 71.851000
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 = 333.475714069392, Press = 1.30274035045555
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -36318.197   -36318.197   -36664.088   -36664.088    334.53232    334.53232     163409.5     163409.5   -1156.5532   -1156.5532 
   16000   -36324.071   -36324.071    -36673.03    -36673.03    337.49973    337.49973     163062.9     163062.9    547.48515    547.48515 
Loop time of 90.8072 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.951 ns/day, 25.224 hours/ns, 11.012 timesteps/s
50.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 89.846     | 89.846     | 89.846     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16519    | 0.16519    | 0.16519    |   0.0 |  0.18
Output  | 6.86e-05   | 6.86e-05   | 6.86e-05   |   0.0 |  0.00
Modify  | 0.70223    | 0.70223    | 0.70223    |   0.0 |  0.77
Other   |            | 0.09388    |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8597.00 ave        8597 max        8597 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:      573332.0 ave      573332 max      573332 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 573332
Ave neighs/atom = 71.666500
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 = 333.610113909299, Press = 1.50030550903245
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -36324.071   -36324.071    -36673.03    -36673.03    337.49973    337.49973     163062.9     163062.9    547.48515    547.48515 
   17000   -36322.455   -36322.455   -36675.608   -36675.608     341.5565     341.5565    163194.87    163194.87   -254.99124   -254.99124 
Loop time of 91.8049 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.941 ns/day, 25.501 hours/ns, 10.893 timesteps/s
49.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 90.83      | 90.83      | 90.83      |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18013    | 0.18013    | 0.18013    |   0.0 |  0.20
Output  | 4.09e-05   | 4.09e-05   | 4.09e-05   |   0.0 |  0.00
Modify  | 0.70091    | 0.70091    | 0.70091    |   0.0 |  0.76
Other   |            | 0.09375    |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8598.00 ave        8598 max        8598 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:      574126.0 ave      574126 max      574126 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 574126
Ave neighs/atom = 71.765750
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 = 333.599813850988, Press = -1.14460512120494
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -36322.455   -36322.455   -36675.608   -36675.608     341.5565     341.5565    163194.87    163194.87   -254.99124   -254.99124 
   18000   -36328.727   -36328.727   -36670.986   -36670.986    331.02011    331.02011    163274.74    163274.74   -715.38768   -715.38768 
Loop time of 87.4454 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.988 ns/day, 24.290 hours/ns, 11.436 timesteps/s
52.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.652     | 86.652     | 86.652     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15972    | 0.15972    | 0.15972    |   0.0 |  0.18
Output  | 4.61e-05   | 4.61e-05   | 4.61e-05   |   0.0 |  0.00
Modify  | 0.60051    | 0.60051    | 0.60051    |   0.0 |  0.69
Other   |            | 0.03348    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8596.00 ave        8596 max        8596 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:      572774.0 ave      572774 max      572774 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 572774
Ave neighs/atom = 71.596750
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 = 333.60695351641, Press = 0.521455149473058
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -36328.727   -36328.727   -36670.986   -36670.986    331.02011    331.02011    163274.74    163274.74   -715.38768   -715.38768 
   19000   -36320.507   -36320.507   -36669.092   -36669.092    337.13829    337.13829    163162.87    163162.87    107.77078    107.77078 
Loop time of 90.1281 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.959 ns/day, 25.036 hours/ns, 11.095 timesteps/s
50.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 89.173     | 89.173     | 89.173     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18483    | 0.18483    | 0.18483    |   0.0 |  0.21
Output  | 4.75e-05   | 4.75e-05   | 4.75e-05   |   0.0 |  0.00
Modify  | 0.73642    | 0.73642    | 0.73642    |   0.0 |  0.82
Other   |            | 0.03372    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8596.00 ave        8596 max        8596 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:      573794.0 ave      573794 max      573794 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 573794
Ave neighs/atom = 71.724250
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 = 333.55047472348, Press = 0.842673324696704
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -36320.507   -36320.507   -36669.092   -36669.092    337.13829    337.13829    163162.87    163162.87    107.77078    107.77078 
   20000   -36328.188   -36328.188   -36667.732   -36667.732    328.39491    328.39491    163140.73    163140.73     173.9591     173.9591 
Loop time of 84.5529 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.022 ns/day, 23.487 hours/ns, 11.827 timesteps/s
53.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.921     | 83.921     | 83.921     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1301     | 0.1301     | 0.1301     |   0.0 |  0.15
Output  | 4.61e-05   | 4.61e-05   | 4.61e-05   |   0.0 |  0.00
Modify  | 0.44685    | 0.44685    | 0.44685    |   0.0 |  0.53
Other   |            | 0.05473    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8588.00 ave        8588 max        8588 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:      574182.0 ave      574182 max      574182 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 574182
Ave neighs/atom = 71.772750
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 = 333.473122459439, Press = 0.0254908050841287
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -36328.188   -36328.188   -36667.732   -36667.732    328.39491    328.39491    163140.73    163140.73     173.9591     173.9591 
   21000   -36323.374   -36323.374   -36669.006   -36669.006    334.28262    334.28262    163187.41    163187.41   -51.048371   -51.048371 
Loop time of 86.2928 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.001 ns/day, 23.970 hours/ns, 11.588 timesteps/s
53.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.574     | 85.574     | 85.574     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073108   | 0.073108   | 0.073108   |   0.0 |  0.08
Output  | 9.04e-05   | 9.04e-05   | 9.04e-05   |   0.0 |  0.00
Modify  | 0.61133    | 0.61133    | 0.61133    |   0.0 |  0.71
Other   |            | 0.03413    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8595.00 ave        8595 max        8595 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:      575460.0 ave      575460 max      575460 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 575460
Ave neighs/atom = 71.932500
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 = 333.379382211694, Press = 0.485425322326441
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -36323.374   -36323.374   -36669.006   -36669.006    334.28262    334.28262    163187.41    163187.41   -51.048371   -51.048371 
   22000   -36339.233   -36339.233   -36676.113   -36676.113    325.81789    325.81789    163024.87    163024.87    549.76315    549.76315 
Loop time of 90.6548 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.953 ns/day, 25.182 hours/ns, 11.031 timesteps/s
50.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 89.898     | 89.898     | 89.898     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12937    | 0.12937    | 0.12937    |   0.0 |  0.14
Output  | 3.78e-05   | 3.78e-05   | 3.78e-05   |   0.0 |  0.00
Modify  | 0.57357    | 0.57357    | 0.57357    |   0.0 |  0.63
Other   |            | 0.05425    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8597.00 ave        8597 max        8597 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:      574608.0 ave      574608 max      574608 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 574608
Ave neighs/atom = 71.826000
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
163164.458587322

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0