# 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 3.556477583944798*${_u_distance}
variable latticeconst_converted equal 3.556477583944798*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  3.5564775839448
Lattice spacing in x,y,z = 3.5564776 3.5564776 3.5564776
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 (35.564776 35.564776 35.564776)
  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 12.0107*${_u_mass}
variable mass_converted equal 12.0107*1

kim_interactions C
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_KimJungLee_2009_FeTiC__MO_110119204723_000
pair_coeff * * C
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 12.0107

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 44984.2233911352    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2233911352/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2233911352/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2233911352/(1*1*${_u_distance})
variable      V0_metal equal 44984.2233911352/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 44984.2233911352*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 44984.2233911352 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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -58615.539   -58615.539       -58960       -58960       333.15       333.15    44984.223    44984.223    8179.0623    8179.0623 
    1000   -58240.634   -58240.634   -58588.032   -58588.032    335.98985    335.98985    45367.729    45367.729   -2906.6409   -2906.6409 
Loop time of 304.658 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.284 ns/day, 84.627 hours/ns, 3.282 timesteps/s
66.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 303.99     | 303.99     | 303.99     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1518     | 0.1518     | 0.1518     |   0.0 |  0.05
Output  | 6e-05      | 6e-05      | 6e-05      |   0.0 |  0.00
Modify  | 0.46464    | 0.46464    | 0.46464    |   0.0 |  0.15
Other   |            | 0.05545    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.90400e+06 ave   1.904e+06 max   1.904e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1904000
Ave neighs/atom = 238.00000
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) = 13.41 | 13.41 | 13.41 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -58240.634   -58240.634   -58588.032   -58588.032    335.98985    335.98985    45367.729    45367.729   -2906.6409   -2906.6409 
    2000   -58276.244   -58276.244   -58612.185   -58612.185     324.9102     324.9102    45311.937    45311.937    534.91448    534.91448 
Loop time of 300.88 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.287 ns/day, 83.578 hours/ns, 3.324 timesteps/s
68.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 300.23     | 300.23     | 300.23     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13276    | 0.13276    | 0.13276    |   0.0 |  0.04
Output  | 5.9e-05    | 5.9e-05    | 5.9e-05    |   0.0 |  0.00
Modify  | 0.46363    | 0.46363    | 0.46363    |   0.0 |  0.15
Other   |            | 0.0556     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.94463e+06 ave 1.94463e+06 max 1.94463e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1944632
Ave neighs/atom = 243.07900
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) = 13.41 | 13.41 | 13.41 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -58276.244   -58276.244   -58612.185   -58612.185     324.9102     324.9102    45311.937    45311.937    534.91448    534.91448 
    3000   -58261.263   -58261.263   -58607.001   -58607.001    334.38456    334.38456    45318.348    45318.348    541.59492    541.59492 
Loop time of 293.319 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.295 ns/day, 81.478 hours/ns, 3.409 timesteps/s
69.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 292.78     | 292.78     | 292.78     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082074   | 0.082074   | 0.082074   |   0.0 |  0.03
Output  | 5.48e-05   | 5.48e-05   | 5.48e-05   |   0.0 |  0.00
Modify  | 0.42484    | 0.42484    | 0.42484    |   0.0 |  0.14
Other   |            | 0.03511    |            |       |  0.01

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.94702e+06 ave 1.94702e+06 max 1.94702e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1947018
Ave neighs/atom = 243.37725
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) = 13.41 | 13.41 | 13.41 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -58261.263   -58261.263   -58607.001   -58607.001    334.38456    334.38456    45318.348    45318.348    541.59492    541.59492 
    4000   -58264.441   -58264.441   -58609.873   -58609.873    334.08966    334.08966    45332.214    45332.214   -888.68919   -888.68919 
Loop time of 285.796 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.302 ns/day, 79.388 hours/ns, 3.499 timesteps/s
71.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 285.28     | 285.28     | 285.28     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093696   | 0.093696   | 0.093696   |   0.0 |  0.03
Output  | 5.8e-05    | 5.8e-05    | 5.8e-05    |   0.0 |  0.00
Modify  | 0.39028    | 0.39028    | 0.39028    |   0.0 |  0.14
Other   |            | 0.03564    |            |       |  0.01

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.94666e+06 ave 1.94666e+06 max 1.94666e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1946656
Ave neighs/atom = 243.33200
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) = 13.41 | 13.41 | 13.41 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -58264.441   -58264.441   -58609.873   -58609.873    334.08966    334.08966    45332.214    45332.214   -888.68919   -888.68919 
    5000   -58269.842   -58269.842   -58606.455   -58606.455    325.55965    325.55965    45299.415    45299.415     2190.689     2190.689 
Loop time of 265.364 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.326 ns/day, 73.712 hours/ns, 3.768 timesteps/s
77.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 264.84     | 264.84     | 264.84     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1037     | 0.1037     | 0.1037     |   0.0 |  0.04
Output  | 4.13e-05   | 4.13e-05   | 4.13e-05   |   0.0 |  0.00
Modify  | 0.37244    | 0.37244    | 0.37244    |   0.0 |  0.14
Other   |            | 0.04642    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.94543e+06 ave 1.94543e+06 max 1.94543e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1945434
Ave neighs/atom = 243.17925
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 = 332.327049388437, Press = -479.933212041312
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -58269.842   -58269.842   -58606.455   -58606.455    325.55965    325.55965    45299.415    45299.415     2190.689     2190.689 
    6000   -58259.022   -58259.022   -58605.632   -58605.632    335.22809    335.22809    45349.425    45349.425   -2325.0367   -2325.0367 
Loop time of 275.575 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.314 ns/day, 76.549 hours/ns, 3.629 timesteps/s
74.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 274.9      | 274.9      | 274.9      |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14333    | 0.14333    | 0.14333    |   0.0 |  0.05
Output  | 5.01e-05   | 5.01e-05   | 5.01e-05   |   0.0 |  0.00
Modify  | 0.45755    | 0.45755    | 0.45755    |   0.0 |  0.17
Other   |            | 0.07583    |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.94812e+06 ave 1.94812e+06 max 1.94812e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1948120
Ave neighs/atom = 243.51500
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 = 332.727258296562, Press = 38.6705542449737
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -58259.022   -58259.022   -58605.632   -58605.632    335.22809    335.22809    45349.425    45349.425   -2325.0367   -2325.0367 
    7000   -58271.616   -58271.616   -58615.124   -58615.124    332.22764    332.22764    45325.297    45325.297   -755.05565   -755.05565 
Loop time of 272.309 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.317 ns/day, 75.641 hours/ns, 3.672 timesteps/s
75.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 271.72     | 271.72     | 271.72     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082696   | 0.082696   | 0.082696   |   0.0 |  0.03
Output  | 4.47e-05   | 4.47e-05   | 4.47e-05   |   0.0 |  0.00
Modify  | 0.42468    | 0.42468    | 0.42468    |   0.0 |  0.16
Other   |            | 0.07934    |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.94433e+06 ave 1.94433e+06 max 1.94433e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1944330
Ave neighs/atom = 243.04125
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 = 332.958603073827, Press = -70.2985876453936
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -58271.616   -58271.616   -58615.124   -58615.124    332.22764    332.22764    45325.297    45325.297   -755.05565   -755.05565 
    8000   -58260.677   -58260.677   -58608.289   -58608.289    336.19733    336.19733    45304.331    45304.331    1835.3924    1835.3924 
Loop time of 268.766 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.321 ns/day, 74.657 hours/ns, 3.721 timesteps/s
76.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 268.3      | 268.3      | 268.3      |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08248    | 0.08248    | 0.08248    |   0.0 |  0.03
Output  | 3.67e-05   | 3.67e-05   | 3.67e-05   |   0.0 |  0.00
Modify  | 0.3506     | 0.3506     | 0.3506     |   0.0 |  0.13
Other   |            | 0.03524    |            |       |  0.01

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.94556e+06 ave 1.94556e+06 max 1.94556e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1945564
Ave neighs/atom = 243.19550
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 = 333.100579691184, Press = 2.9445083155064
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -58260.677   -58260.677   -58608.289   -58608.289    336.19733    336.19733    45304.331    45304.331    1835.3924    1835.3924 
    9000   -58267.311   -58267.311    -58613.35    -58613.35    334.67673    334.67673    45335.778    45335.778   -1649.5366   -1649.5366 
Loop time of 262.166 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.330 ns/day, 72.824 hours/ns, 3.814 timesteps/s
78.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 261.57     | 261.57     | 261.57     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10232    | 0.10232    | 0.10232    |   0.0 |  0.04
Output  | 4.49e-05   | 4.49e-05   | 4.49e-05   |   0.0 |  0.00
Modify  | 0.44096    | 0.44096    | 0.44096    |   0.0 |  0.17
Other   |            | 0.05567    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.94706e+06 ave 1.94706e+06 max 1.94706e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1947060
Ave neighs/atom = 243.38250
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 = 333.004540331506, Press = -9.33321646794264
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -58267.311   -58267.311    -58613.35    -58613.35    334.67673    334.67673    45335.778    45335.778   -1649.5366   -1649.5366 
   10000   -58268.189   -58268.189   -58609.088   -58609.088    329.70445    329.70445    45313.439    45313.439    772.62083    772.62083 
Loop time of 251.71 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.343 ns/day, 69.920 hours/ns, 3.973 timesteps/s
81.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 251.2      | 251.2      | 251.2      |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10341    | 0.10341    | 0.10341    |   0.0 |  0.04
Output  | 4.42e-05   | 4.42e-05   | 4.42e-05   |   0.0 |  0.00
Modify  | 0.37428    | 0.37428    | 0.37428    |   0.0 |  0.15
Other   |            | 0.03624    |            |       |  0.01

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.94541e+06 ave 1.94541e+06 max 1.94541e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1945412
Ave neighs/atom = 243.17650
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 = 333.114242557424, Press = -11.0883565895597
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -58268.189   -58268.189   -58609.088   -58609.088    329.70445    329.70445    45313.439    45313.439    772.62083    772.62083 
   11000   -58258.609   -58258.609   -58606.756   -58606.756    336.71553    336.71553    45324.826    45324.826   -107.40564   -107.40564 
Loop time of 244.606 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.353 ns/day, 67.946 hours/ns, 4.088 timesteps/s
84.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 244        | 244        | 244        |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14682    | 0.14682    | 0.14682    |   0.0 |  0.06
Output  | 4.42e-05   | 4.42e-05   | 4.42e-05   |   0.0 |  0.00
Modify  | 0.42117    | 0.42117    | 0.42117    |   0.0 |  0.17
Other   |            | 0.0358     |            |       |  0.01

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.94723e+06 ave 1.94723e+06 max 1.94723e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1947230
Ave neighs/atom = 243.40375
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 = 333.138363960992, Press = -0.371259215732059
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -58258.609   -58258.609   -58606.756   -58606.756    336.71553    336.71553    45324.826    45324.826   -107.40564   -107.40564 
   12000   -58267.492   -58267.492   -58609.964   -58609.964    331.22659    331.22659    45353.584    45353.584   -3130.0891   -3130.0891 
Loop time of 238.238 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.363 ns/day, 66.177 hours/ns, 4.197 timesteps/s
86.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 237.75     | 237.75     | 237.75     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1247     | 0.1247     | 0.1247     |   0.0 |  0.05
Output  | 6.08e-05   | 6.08e-05   | 6.08e-05   |   0.0 |  0.00
Modify  | 0.33029    | 0.33029    | 0.33029    |   0.0 |  0.14
Other   |            | 0.03553    |            |       |  0.01

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.94606e+06 ave 1.94606e+06 max 1.94606e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1946056
Ave neighs/atom = 243.25700
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 = 333.29835876088, Press = -16.334773487926
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -58267.492   -58267.492   -58609.964   -58609.964    331.22659    331.22659    45353.584    45353.584   -3130.0891   -3130.0891 
   13000   -58258.072   -58258.072   -58606.548   -58606.548      337.033      337.033    45282.417    45282.417    4137.5863    4137.5863 
Loop time of 241.263 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.358 ns/day, 67.018 hours/ns, 4.145 timesteps/s
85.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 240.67     | 240.67     | 240.67     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1439     | 0.1439     | 0.1439     |   0.0 |  0.06
Output  | 4.62e-05   | 4.62e-05   | 4.62e-05   |   0.0 |  0.00
Modify  | 0.41338    | 0.41338    | 0.41338    |   0.0 |  0.17
Other   |            | 0.03568    |            |       |  0.01

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.94397e+06 ave 1.94397e+06 max 1.94397e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1943972
Ave neighs/atom = 242.99650
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 = 333.437465653431, Press = -3.20757153457831
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -58258.072   -58258.072   -58606.548   -58606.548      337.033      337.033    45282.417    45282.417    4137.5863    4137.5863 
   14000   -58260.823   -58260.823   -58608.544   -58608.544    336.30278    336.30278    45341.776    45341.776   -1798.1085   -1798.1085 
Loop time of 243.323 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.355 ns/day, 67.590 hours/ns, 4.110 timesteps/s
84.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 242.76     | 242.76     | 242.76     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14245    | 0.14245    | 0.14245    |   0.0 |  0.06
Output  | 4.51e-05   | 4.51e-05   | 4.51e-05   |   0.0 |  0.00
Modify  | 0.36995    | 0.36995    | 0.36995    |   0.0 |  0.15
Other   |            | 0.05557    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.94952e+06 ave 1.94952e+06 max 1.94952e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1949516
Ave neighs/atom = 243.68950
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 = 333.416901691113, Press = -0.126595884784123
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -58260.823   -58260.823   -58608.544   -58608.544    336.30278    336.30278    45341.776    45341.776   -1798.1085   -1798.1085 
   15000   -58273.988   -58273.988   -58613.504   -58613.504     328.3669     328.3669    45314.961    45314.961    227.21707    227.21707 
Loop time of 253.386 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.341 ns/day, 70.385 hours/ns, 3.947 timesteps/s
81.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 252.89     | 252.89     | 252.89     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088301   | 0.088301   | 0.088301   |   0.0 |  0.03
Output  | 3.53e-05   | 3.53e-05   | 3.53e-05   |   0.0 |  0.00
Modify  | 0.37081    | 0.37081    | 0.37081    |   0.0 |  0.15
Other   |            | 0.03605    |            |       |  0.01

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.94459e+06 ave 1.94459e+06 max 1.94459e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1944594
Ave neighs/atom = 243.07425
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 = 333.272365101678, Press = -7.59409178155548
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -58273.988   -58273.988   -58613.504   -58613.504     328.3669     328.3669    45314.961    45314.961    227.21707    227.21707 
   16000   -58265.739   -58265.739   -58611.762   -58611.762    334.66064    334.66064    45310.825    45310.825    990.12094    990.12094 
Loop time of 260.819 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.331 ns/day, 72.450 hours/ns, 3.834 timesteps/s
78.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 260.32     | 260.32     | 260.32     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10206    | 0.10206    | 0.10206    |   0.0 |  0.04
Output  | 4.53e-05   | 4.53e-05   | 4.53e-05   |   0.0 |  0.00
Modify  | 0.35776    | 0.35776    | 0.35776    |   0.0 |  0.14
Other   |            | 0.03511    |            |       |  0.01

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.94675e+06 ave 1.94675e+06 max 1.94675e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1946750
Ave neighs/atom = 243.34375
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 = 333.206009064045, Press = -0.491358601931785
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -58265.739   -58265.739   -58611.762   -58611.762    334.66064    334.66064    45310.825    45310.825    990.12094    990.12094 
   17000   -58261.084   -58261.084   -58609.531   -58609.531    337.00464    337.00464    45349.325    45349.325   -2637.5621   -2637.5621 
Loop time of 252.626 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.342 ns/day, 70.174 hours/ns, 3.958 timesteps/s
81.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 252.06     | 252.06     | 252.06     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10306    | 0.10306    | 0.10306    |   0.0 |  0.04
Output  | 4.71e-05   | 4.71e-05   | 4.71e-05   |   0.0 |  0.00
Modify  | 0.42398    | 0.42398    | 0.42398    |   0.0 |  0.17
Other   |            | 0.03551    |            |       |  0.01

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.94721e+06 ave 1.94721e+06 max 1.94721e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1947208
Ave neighs/atom = 243.40100
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 = 333.082075437145, Press = -4.38761380107516
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -58261.084   -58261.084   -58609.531   -58609.531    337.00464    337.00464    45349.325    45349.325   -2637.5621   -2637.5621 
   18000   -58265.508   -58265.508   -58606.903   -58606.903    330.18467    330.18467    45278.306    45278.306    4242.5558    4242.5558 
Loop time of 255.9 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.338 ns/day, 71.083 hours/ns, 3.908 timesteps/s
80.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 255.37     | 255.37     | 255.37     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12328    | 0.12328    | 0.12328    |   0.0 |  0.05
Output  | 4.55e-05   | 4.55e-05   | 4.55e-05   |   0.0 |  0.00
Modify  | 0.35239    | 0.35239    | 0.35239    |   0.0 |  0.14
Other   |            | 0.05554    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.94417e+06 ave 1.94417e+06 max 1.94417e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1944170
Ave neighs/atom = 243.02125
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 = 333.105590833728, Press = -8.17529117665701
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -58265.508   -58265.508   -58606.903   -58606.903    330.18467    330.18467    45278.306    45278.306    4242.5558    4242.5558 
   19000   -58266.463   -58266.463   -58607.676   -58607.676    330.00871    330.00871    45326.215    45326.215   -456.58143   -456.58143 
Loop time of 254.237 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.340 ns/day, 70.622 hours/ns, 3.933 timesteps/s
80.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 253.78     | 253.78     | 253.78     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082654   | 0.082654   | 0.082654   |   0.0 |  0.03
Output  | 3.77e-05   | 3.77e-05   | 3.77e-05   |   0.0 |  0.00
Modify  | 0.34061    | 0.34061    | 0.34061    |   0.0 |  0.13
Other   |            | 0.03541    |            |       |  0.01

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.94942e+06 ave 1.94942e+06 max 1.94942e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1949416
Ave neighs/atom = 243.67700
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 = 333.22268808001, Press = 4.92750241046331
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -58266.463   -58266.463   -58607.676   -58607.676    330.00871    330.00871    45326.215    45326.215   -456.58143   -456.58143 
   20000    -58262.42    -58262.42   -58610.303   -58610.303    336.45913    336.45913    45338.549    45338.549   -1631.2268   -1631.2268 
Loop time of 257.985 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.335 ns/day, 71.663 hours/ns, 3.876 timesteps/s
79.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 257.39     | 257.39     | 257.39     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10368    | 0.10368    | 0.10368    |   0.0 |  0.04
Output  | 4.59e-05   | 4.59e-05   | 4.59e-05   |   0.0 |  0.00
Modify  | 0.45658    | 0.45658    | 0.45658    |   0.0 |  0.18
Other   |            | 0.03526    |            |       |  0.01

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.94598e+06 ave 1.94598e+06 max 1.94598e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1945982
Ave neighs/atom = 243.24775
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 = 333.276502055335, Press = -5.88465331371601
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000    -58262.42    -58262.42   -58610.303   -58610.303    336.45913    336.45913    45338.549    45338.549   -1631.2268   -1631.2268 
   21000   -58270.795   -58270.795   -58610.398   -58610.398    328.45157    328.45157    45297.438    45297.438    2254.2351    2254.2351 
Loop time of 257.347 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.336 ns/day, 71.485 hours/ns, 3.886 timesteps/s
79.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 256.83     | 256.83     | 256.83     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083131   | 0.083131   | 0.083131   |   0.0 |  0.03
Output  | 7.35e-05   | 7.35e-05   | 7.35e-05   |   0.0 |  0.00
Modify  | 0.3955     | 0.3955     | 0.3955     |   0.0 |  0.15
Other   |            | 0.03568    |            |       |  0.01

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.94526e+06 ave 1.94526e+06 max 1.94526e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1945262
Ave neighs/atom = 243.15775
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 = 333.303052381627, Press = -0.636161517078125
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -58270.795   -58270.795   -58610.398   -58610.398    328.45157    328.45157    45297.438    45297.438    2254.2351    2254.2351 
   22000   -58264.998   -58264.998   -58608.321   -58608.321     332.0488     332.0488    45347.358    45347.358   -2378.8521   -2378.8521 
Loop time of 236.045 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.366 ns/day, 65.568 hours/ns, 4.236 timesteps/s
87.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 235.54     | 235.54     | 235.54     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082478   | 0.082478   | 0.082478   |   0.0 |  0.03
Output  | 3.68e-05   | 3.68e-05   | 3.68e-05   |   0.0 |  0.00
Modify  | 0.39158    | 0.39158    | 0.39158    |   0.0 |  0.17
Other   |            | 0.03546    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.94793e+06 ave 1.94793e+06 max 1.94793e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1947928
Ave neighs/atom = 243.49100
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 = 333.276415645883, Press = -1.45169531331794
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -58264.998   -58264.998   -58608.321   -58608.321     332.0488     332.0488    45347.358    45347.358   -2378.8521   -2378.8521 
   23000   -58264.455   -58264.455    -58609.03    -58609.03    333.26018    333.26018    45306.629    45306.629    1443.3441    1443.3441 
Loop time of 233.951 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.369 ns/day, 64.986 hours/ns, 4.274 timesteps/s
87.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 233.52     | 233.52     | 233.52     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083934   | 0.083934   | 0.083934   |   0.0 |  0.04
Output  | 3.7e-05    | 3.7e-05    | 3.7e-05    |   0.0 |  0.00
Modify  | 0.3141     | 0.3141     | 0.3141     |   0.0 |  0.13
Other   |            | 0.03546    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.94399e+06 ave 1.94399e+06 max 1.94399e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1943988
Ave neighs/atom = 242.99850
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 = 333.181131036744, Press = -5.88903096942045
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -58264.455   -58264.455    -58609.03    -58609.03    333.26018    333.26018    45306.629    45306.629    1443.3441    1443.3441 
   24000   -58271.081   -58271.081   -58612.784   -58612.784    330.48331    330.48331    45299.767    45299.767    1734.1899    1734.1899 
Loop time of 241.254 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.358 ns/day, 67.015 hours/ns, 4.145 timesteps/s
85.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 240.76     | 240.76     | 240.76     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082706   | 0.082706   | 0.082706   |   0.0 |  0.03
Output  | 4.53e-05   | 4.53e-05   | 4.53e-05   |   0.0 |  0.00
Modify  | 0.35946    | 0.35946    | 0.35946    |   0.0 |  0.15
Other   |            | 0.05543    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.94714e+06 ave 1.94714e+06 max 1.94714e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1947144
Ave neighs/atom = 243.39300
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 = 333.134264038267, Press = 6.86532101356849
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -58271.081   -58271.081   -58612.784   -58612.784    330.48331    330.48331    45299.767    45299.767    1734.1899    1734.1899 
   25000   -58265.935   -58265.935   -58609.558   -58609.558    332.33988    332.33988    45353.543    45353.543   -3114.5199   -3114.5199 
Loop time of 233.141 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.371 ns/day, 64.761 hours/ns, 4.289 timesteps/s
87.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 232.67     | 232.67     | 232.67     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0826     | 0.0826     | 0.0826     |   0.0 |  0.04
Output  | 4.46e-05   | 4.46e-05   | 4.46e-05   |   0.0 |  0.00
Modify  | 0.35524    | 0.35524    | 0.35524    |   0.0 |  0.15
Other   |            | 0.03569    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.94739e+06 ave 1.94739e+06 max 1.94739e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1947388
Ave neighs/atom = 243.42350
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 = 333.127380388636, Press = -4.5203963081866
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -58265.935   -58265.935   -58609.558   -58609.558    332.33988    332.33988    45353.543    45353.543   -3114.5199   -3114.5199 
   26000   -58255.049   -58255.049   -58602.827   -58602.827    336.35844    336.35844    45306.777    45306.777     1938.491     1938.491 
Loop time of 233.56 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.370 ns/day, 64.878 hours/ns, 4.282 timesteps/s
87.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 233.09     | 233.09     | 233.09     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083616   | 0.083616   | 0.083616   |   0.0 |  0.04
Output  | 4.69e-05   | 4.69e-05   | 4.69e-05   |   0.0 |  0.00
Modify  | 0.35335    | 0.35335    | 0.35335    |   0.0 |  0.15
Other   |            | 0.03611    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.94400e+06 ave   1.944e+06 max   1.944e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1944000
Ave neighs/atom = 243.00000
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 = 333.15930135621, Press = -1.41492403327762
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -58255.049   -58255.049   -58602.827   -58602.827    336.35844    336.35844    45306.777    45306.777     1938.491     1938.491 
   27000   -58266.504   -58266.504   -58609.519   -58609.519    331.75175    331.75175     45333.14     45333.14   -1106.0111   -1106.0111 
Loop time of 234.444 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.369 ns/day, 65.123 hours/ns, 4.265 timesteps/s
87.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 234        | 234        | 234        |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082828   | 0.082828   | 0.082828   |   0.0 |  0.04
Output  | 4.48e-05   | 4.48e-05   | 4.48e-05   |   0.0 |  0.00
Modify  | 0.3287     | 0.3287     | 0.3287     |   0.0 |  0.14
Other   |            | 0.03564    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.94781e+06 ave 1.94781e+06 max 1.94781e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1947806
Ave neighs/atom = 243.47575
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
45321.6723573845

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0