# 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 3.556477703154087*${_u_distance}
variable latticeconst_converted equal 3.556477703154087*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  3.55647770315409
Lattice spacing in x,y,z = 3.5564777 3.5564777 3.5564777
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 (35.564777 35.564777 35.564777)
  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_KimLee_2008_TiC__MO_134206624109_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 44984.2279146031    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2279146031/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2279146031/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2279146031/(1*1*${_u_distance})
variable      V0_metal equal 44984.2279146031/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 44984.2279146031*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 44984.2279146031 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 = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 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    44984.228    44984.228    8178.9815    8178.9815 
    1000   -58240.634   -58240.634   -58588.032   -58588.032    335.98986    335.98986    45367.729    45367.729   -2906.6461   -2906.6461 
Loop time of 178.762 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.483 ns/day, 49.656 hours/ns, 5.594 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    | 178.29     | 178.29     | 178.29     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085682   | 0.085682   | 0.085682   |   0.0 |  0.05
Output  | 6.26e-05   | 6.26e-05   | 6.26e-05   |   0.0 |  0.00
Modify  | 0.35028    | 0.35028    | 0.35028    |   0.0 |  0.20
Other   |            | 0.03723    |            |       |  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:  1.52000e+06 ave    1.52e+06 max    1.52e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1520000
Ave neighs/atom = 190.00000
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) = 11.89 | 11.89 | 11.89 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    335.98986    335.98986    45367.729    45367.729   -2906.6461   -2906.6461 
    2000   -58276.244   -58276.244   -58612.185   -58612.185    324.91027    324.91027    45311.937    45311.937    534.92034    534.92034 
Loop time of 186.278 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.464 ns/day, 51.744 hours/ns, 5.368 timesteps/s
81.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 185.74     | 185.74     | 185.74     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10607    | 0.10607    | 0.10607    |   0.0 |  0.06
Output  | 5.75e-05   | 5.75e-05   | 5.75e-05   |   0.0 |  0.00
Modify  | 0.37804    | 0.37804    | 0.37804    |   0.0 |  0.20
Other   |            | 0.0575     |            |       |  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:  1.54276e+06 ave 1.54276e+06 max 1.54276e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1542764
Ave neighs/atom = 192.84550
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) = 11.89 | 11.89 | 11.89 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    324.91027    324.91027    45311.937    45311.937    534.92034    534.92034 
    3000   -58261.263   -58261.263   -58607.001   -58607.001    334.38458    334.38458    45318.348    45318.348    541.60584    541.60584 
Loop time of 188.872 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.457 ns/day, 52.465 hours/ns, 5.295 timesteps/s
80.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 188.37     | 188.37     | 188.37     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091076   | 0.091076   | 0.091076   |   0.0 |  0.05
Output  | 5.9e-05    | 5.9e-05    | 5.9e-05    |   0.0 |  0.00
Modify  | 0.37112    | 0.37112    | 0.37112    |   0.0 |  0.20
Other   |            | 0.03824    |            |       |  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:  1.54287e+06 ave 1.54287e+06 max 1.54287e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1542868
Ave neighs/atom = 192.85850
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) = 11.89 | 11.89 | 11.89 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    334.38458    334.38458    45318.348    45318.348    541.60584    541.60584 
    4000   -58264.441   -58264.441   -58609.873   -58609.873    334.08987    334.08987    45332.215    45332.215   -888.73633   -888.73633 
Loop time of 185.08 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.467 ns/day, 51.411 hours/ns, 5.403 timesteps/s
82.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 184.56     | 184.56     | 184.56     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086844   | 0.086844   | 0.086844   |   0.0 |  0.05
Output  | 5.11e-05   | 5.11e-05   | 5.11e-05   |   0.0 |  0.00
Modify  | 0.39345    | 0.39345    | 0.39345    |   0.0 |  0.21
Other   |            | 0.03722    |            |       |  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:  1.54295e+06 ave 1.54295e+06 max 1.54295e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1542950
Ave neighs/atom = 192.86875
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) = 11.89 | 11.89 | 11.89 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    334.08987    334.08987    45332.215    45332.215   -888.73633   -888.73633 
    5000   -58269.842   -58269.842   -58606.455   -58606.455    325.55961    325.55961    45299.415    45299.415    2190.7249    2190.7249 
Loop time of 191.67 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.451 ns/day, 53.242 hours/ns, 5.217 timesteps/s
79.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 191.19     | 191.19     | 191.19     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089929   | 0.089929   | 0.089929   |   0.0 |  0.05
Output  | 4.68e-05   | 4.68e-05   | 4.68e-05   |   0.0 |  0.00
Modify  | 0.32797    | 0.32797    | 0.32797    |   0.0 |  0.17
Other   |            | 0.05971    |            |       |  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:  1.54181e+06 ave 1.54181e+06 max 1.54181e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1541806
Ave neighs/atom = 192.72575
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 = 332.32705722411, Press = -479.945800339427
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 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    325.55961    325.55961    45299.415    45299.415    2190.7249    2190.7249 
    6000   -58259.022   -58259.022   -58605.632   -58605.632    335.22858    335.22858    45349.425    45349.425   -2325.0758   -2325.0758 
Loop time of 187.848 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.460 ns/day, 52.180 hours/ns, 5.323 timesteps/s
81.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 187.34     | 187.34     | 187.34     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087338   | 0.087338   | 0.087338   |   0.0 |  0.05
Output  | 4.72e-05   | 4.72e-05   | 4.72e-05   |   0.0 |  0.00
Modify  | 0.36464    | 0.36464    | 0.36464    |   0.0 |  0.19
Other   |            | 0.05272    |            |       |  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:  1.54400e+06 ave   1.544e+06 max   1.544e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1544004
Ave neighs/atom = 193.00050
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 = 332.727260692453, Press = 38.6713366311295
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 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    335.22858    335.22858    45349.425    45349.425   -2325.0758   -2325.0758 
    7000   -58271.616   -58271.616   -58615.125   -58615.125    332.22883    332.22883    45325.297    45325.297   -755.15889   -755.15889 
Loop time of 187.077 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.462 ns/day, 51.966 hours/ns, 5.345 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    | 186.53     | 186.53     | 186.53     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090053   | 0.090053   | 0.090053   |   0.0 |  0.05
Output  | 4.69e-05   | 4.69e-05   | 4.69e-05   |   0.0 |  0.00
Modify  | 0.41938    | 0.41938    | 0.41938    |   0.0 |  0.22
Other   |            | 0.03728    |            |       |  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:  1.54147e+06 ave 1.54147e+06 max 1.54147e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1541470
Ave neighs/atom = 192.68375
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 = 332.958605640158, Press = -70.2984121138041
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 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   -58615.125   -58615.125    332.22883    332.22883    45325.297    45325.297   -755.15889   -755.15889 
    8000   -58260.677   -58260.677   -58608.289   -58608.289     336.1973     336.1973    45304.331    45304.331    1835.3639    1835.3639 
Loop time of 186.866 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.462 ns/day, 51.907 hours/ns, 5.351 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    | 186.34     | 186.34     | 186.34     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10614    | 0.10614    | 0.10614    |   0.0 |  0.06
Output  | 4.16e-05   | 4.16e-05   | 4.16e-05   |   0.0 |  0.00
Modify  | 0.38581    | 0.38581    | 0.38581    |   0.0 |  0.21
Other   |            | 0.03727    |            |       |  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:  1.54215e+06 ave 1.54215e+06 max 1.54215e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1542152
Ave neighs/atom = 192.76900
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 = 333.100580105833, Press = 2.94370673807384
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 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     336.1973     336.1973    45304.331    45304.331    1835.3639    1835.3639 
    9000   -58267.311   -58267.311    -58613.35    -58613.35    334.67614    334.67614    45335.777    45335.777   -1649.3947   -1649.3947 
Loop time of 187.028 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.462 ns/day, 51.952 hours/ns, 5.347 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    | 186.56     | 186.56     | 186.56     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10618    | 0.10618    | 0.10618    |   0.0 |  0.06
Output  | 5.46e-05   | 5.46e-05   | 5.46e-05   |   0.0 |  0.00
Modify  | 0.32943    | 0.32943    | 0.32943    |   0.0 |  0.18
Other   |            | 0.03721    |            |       |  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:  1.54324e+06 ave 1.54324e+06 max 1.54324e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1543236
Ave neighs/atom = 192.90450
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 = 333.004541285498, Press = -9.33279722531617
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 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    334.67614    334.67614    45335.777    45335.777   -1649.3947   -1649.3947 
   10000   -58268.189   -58268.189   -58609.091   -58609.091    329.70726    329.70726    45313.439    45313.439    772.34101    772.34101 
Loop time of 187.954 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.460 ns/day, 52.209 hours/ns, 5.320 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    | 187.4      | 187.4      | 187.4      |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12658    | 0.12658    | 0.12658    |   0.0 |  0.07
Output  | 4.66e-05   | 4.66e-05   | 4.66e-05   |   0.0 |  0.00
Modify  | 0.38704    | 0.38704    | 0.38704    |   0.0 |  0.21
Other   |            | 0.03775    |            |       |  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:  1.54219e+06 ave 1.54219e+06 max 1.54219e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1542190
Ave neighs/atom = 192.77375
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 = 333.114247130324, Press = -11.0890590855521
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 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   -58609.091   -58609.091    329.70726    329.70726    45313.439    45313.439    772.34101    772.34101 
   11000   -58258.609   -58258.609    -58606.76    -58606.76    336.71918    336.71918    45324.824    45324.824   -107.29863   -107.29863 
Loop time of 187.899 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.460 ns/day, 52.194 hours/ns, 5.322 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    | 187.27     | 187.27     | 187.27     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086504   | 0.086504   | 0.086504   |   0.0 |  0.05
Output  | 4.41e-05   | 4.41e-05   | 4.41e-05   |   0.0 |  0.00
Modify  | 0.47606    | 0.47606    | 0.47606    |   0.0 |  0.25
Other   |            | 0.06318    |            |       |  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:  1.54308e+06 ave 1.54308e+06 max 1.54308e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1543084
Ave neighs/atom = 192.88550
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 = 333.13835567445, Press = -0.373194232218592
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 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    -58606.76    -58606.76    336.71918    336.71918    45324.824    45324.824   -107.29863   -107.29863 
   12000   -58267.492   -58267.492   -58609.965   -58609.965     331.2273     331.2273    45353.588    45353.588   -3130.4805   -3130.4805 
Loop time of 186.307 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.464 ns/day, 51.752 hours/ns, 5.367 timesteps/s
81.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 185.78     | 185.78     | 185.78     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085999   | 0.085999   | 0.085999   |   0.0 |  0.05
Output  | 4.25e-05   | 4.25e-05   | 4.25e-05   |   0.0 |  0.00
Modify  | 0.40107    | 0.40107    | 0.40107    |   0.0 |  0.22
Other   |            | 0.03749    |            |       |  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:  1.54222e+06 ave 1.54222e+06 max 1.54222e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1542222
Ave neighs/atom = 192.77775
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 = 333.29835066837, Press = -16.3335052209403
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 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   -58609.965   -58609.965     331.2273     331.2273    45353.588    45353.588   -3130.4805   -3130.4805 
   13000   -58258.071   -58258.071   -58606.548   -58606.548    337.03416    337.03416    45282.413    45282.413    4137.8294    4137.8294 
Loop time of 191.001 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.452 ns/day, 53.056 hours/ns, 5.236 timesteps/s
79.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 190.47     | 190.47     | 190.47     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086173   | 0.086173   | 0.086173   |   0.0 |  0.05
Output  | 5.11e-05   | 5.11e-05   | 5.11e-05   |   0.0 |  0.00
Modify  | 0.3877     | 0.3877     | 0.3877     |   0.0 |  0.20
Other   |            | 0.05857    |            |       |  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:  1.54071e+06 ave 1.54071e+06 max 1.54071e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1540708
Ave neighs/atom = 192.58850
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 = 333.437452222207, Press = -3.20870807888731
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -58258.071   -58258.071   -58606.548   -58606.548    337.03416    337.03416    45282.413    45282.413    4137.8294    4137.8294 
   14000   -58260.823   -58260.823   -58608.578   -58608.578    336.33537    336.33537    45341.784    45341.784    -1800.235    -1800.235 
Loop time of 185.58 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.466 ns/day, 51.550 hours/ns, 5.389 timesteps/s
82.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 185.09     | 185.09     | 185.09     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086809   | 0.086809   | 0.086809   |   0.0 |  0.05
Output  | 4.56e-05   | 4.56e-05   | 4.56e-05   |   0.0 |  0.00
Modify  | 0.34319    | 0.34319    | 0.34319    |   0.0 |  0.18
Other   |            | 0.05806    |            |       |  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:  1.54484e+06 ave 1.54484e+06 max 1.54484e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1544838
Ave neighs/atom = 193.10475
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 = 333.416881341673, Press = -0.126351235370355
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 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   -58608.578   -58608.578    336.33537    336.33537    45341.784    45341.784    -1800.235    -1800.235 
   15000   -58273.969   -58273.969   -58613.469   -58613.469    328.35199    328.35199    45314.976    45314.976    227.52504    227.52504 
Loop time of 190.17 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.454 ns/day, 52.825 hours/ns, 5.258 timesteps/s
80.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 189.6      | 189.6      | 189.6      |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11562    | 0.11562    | 0.11562    |   0.0 |  0.06
Output  | 4.66e-05   | 4.66e-05   | 4.66e-05   |   0.0 |  0.00
Modify  | 0.39765    | 0.39765    | 0.39765    |   0.0 |  0.21
Other   |            | 0.05699    |            |       |  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:  1.54149e+06 ave 1.54149e+06 max 1.54149e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1541492
Ave neighs/atom = 192.68650
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 = 333.272283583124, Press = -7.60194809598414
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -58273.969   -58273.969   -58613.469   -58613.469    328.35199    328.35199    45314.976    45314.976    227.52504    227.52504 
   16000   -58265.747   -58265.747   -58611.792   -58611.792    334.68161    334.68161    45310.793    45310.793    992.74289    992.74289 
Loop time of 190.957 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.452 ns/day, 53.044 hours/ns, 5.237 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    | 190.32     | 190.32     | 190.32     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12616    | 0.12616    | 0.12616    |   0.0 |  0.07
Output  | 5.28e-05   | 5.28e-05   | 5.28e-05   |   0.0 |  0.00
Modify  | 0.42734    | 0.42734    | 0.42734    |   0.0 |  0.22
Other   |            | 0.07937    |            |       |  0.04

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:  1.54233e+06 ave 1.54233e+06 max 1.54233e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1542326
Ave neighs/atom = 192.79075
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 = 333.206058332101, Press = -0.489728344688676
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -58265.747   -58265.747   -58611.792   -58611.792    334.68161    334.68161    45310.793    45310.793    992.74289    992.74289 
   17000   -58261.091   -58261.091   -58609.638   -58609.638    337.10166    337.10166    45349.312    45349.312   -2640.8955   -2640.8955 
Loop time of 187.734 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.460 ns/day, 52.148 hours/ns, 5.327 timesteps/s
81.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 187.18     | 187.18     | 187.18     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10624    | 0.10624    | 0.10624    |   0.0 |  0.06
Output  | 4.96e-05   | 4.96e-05   | 4.96e-05   |   0.0 |  0.00
Modify  | 0.41126    | 0.41126    | 0.41126    |   0.0 |  0.22
Other   |            | 0.03759    |            |       |  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:  1.54305e+06 ave 1.54305e+06 max 1.54305e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1543052
Ave neighs/atom = 192.88150
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 = 333.081973729149, Press = -4.37656995515141
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -58261.091   -58261.091   -58609.638   -58609.638    337.10166    337.10166    45349.312    45349.312   -2640.8955   -2640.8955 
   18000    -58265.52    -58265.52   -58607.015   -58607.015    330.28136    330.28136    45278.621    45278.621    4209.2954    4209.2954 
Loop time of 186.342 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.464 ns/day, 51.762 hours/ns, 5.366 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    | 185.75     | 185.75     | 185.75     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085949   | 0.085949   | 0.085949   |   0.0 |  0.05
Output  | 4.72e-05   | 4.72e-05   | 4.72e-05   |   0.0 |  0.00
Modify  | 0.4483     | 0.4483     | 0.4483     |   0.0 |  0.24
Other   |            | 0.05757    |            |       |  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:  1.54123e+06 ave 1.54123e+06 max 1.54123e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1541232
Ave neighs/atom = 192.65400
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 = 333.105494924515, Press = -8.17872501439481
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000    -58265.52    -58265.52   -58607.015   -58607.015    330.28136    330.28136    45278.621    45278.621    4209.2954    4209.2954 
   19000   -58266.476   -58266.476   -58607.568   -58607.568    329.89177    329.89177    45326.229    45326.229   -448.64516   -448.64516 
Loop time of 189.216 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.457 ns/day, 52.560 hours/ns, 5.285 timesteps/s
80.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 188.67     | 188.67     | 188.67     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1216     | 0.1216     | 0.1216     |   0.0 |  0.06
Output  | 4.55e-05   | 4.55e-05   | 4.55e-05   |   0.0 |  0.00
Modify  | 0.38369    | 0.38369    | 0.38369    |   0.0 |  0.20
Other   |            | 0.03731    |            |       |  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:  1.54463e+06 ave 1.54463e+06 max 1.54463e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1544634
Ave neighs/atom = 193.07925
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 = 333.222429282142, Press = 4.94036122074777
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -58266.476   -58266.476   -58607.568   -58607.568    329.89177    329.89177    45326.229    45326.229   -448.64516   -448.64516 
   20000   -58262.308   -58262.308    -58609.97    -58609.97    336.24568    336.24568    45338.678    45338.678    -1638.221    -1638.221 
Loop time of 184.365 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.469 ns/day, 51.212 hours/ns, 5.424 timesteps/s
82.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 183.82     | 183.82     | 183.82     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087236   | 0.087236   | 0.087236   |   0.0 |  0.05
Output  | 4.71e-05   | 4.71e-05   | 4.71e-05   |   0.0 |  0.00
Modify  | 0.41962    | 0.41962    | 0.41962    |   0.0 |  0.23
Other   |            | 0.03703    |            |       |  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:  1.54196e+06 ave 1.54196e+06 max 1.54196e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1541956
Ave neighs/atom = 192.74450
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 = 333.276398070505, Press = -5.87992829596638
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -58262.308   -58262.308    -58609.97    -58609.97    336.24568    336.24568    45338.678    45338.678    -1638.221    -1638.221 
   21000   -58270.763   -58270.763    -58610.17    -58610.17    328.26117    328.26117    45297.759    45297.759    2218.3497    2218.3497 
Loop time of 185.072 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.467 ns/day, 51.409 hours/ns, 5.403 timesteps/s
82.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 184.41     | 184.41     | 184.41     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12705    | 0.12705    | 0.12705    |   0.0 |  0.07
Output  | 7.14e-05   | 7.14e-05   | 7.14e-05   |   0.0 |  0.00
Modify  | 0.47206    | 0.47206    | 0.47206    |   0.0 |  0.26
Other   |            | 0.05787    |            |       |  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:  1.54166e+06 ave 1.54166e+06 max 1.54166e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1541658
Ave neighs/atom = 192.70725
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 = 333.303225828015, Press = -0.740724499465434
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -58270.763   -58270.763    -58610.17    -58610.17    328.26117    328.26117    45297.759    45297.759    2218.3497    2218.3497 
   22000   -58265.062   -58265.062   -58609.403   -58609.403    333.03446    333.03446    45345.561    45345.561   -2255.1169   -2255.1169 
Loop time of 167.429 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.516 ns/day, 46.508 hours/ns, 5.973 timesteps/s
91.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 166.92     | 166.92     | 166.92     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086289   | 0.086289   | 0.086289   |   0.0 |  0.05
Output  | 4.68e-05   | 4.68e-05   | 4.68e-05   |   0.0 |  0.00
Modify  | 0.38699    | 0.38699    | 0.38699    |   0.0 |  0.23
Other   |            | 0.03792    |            |       |  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:  1.54335e+06 ave 1.54335e+06 max 1.54335e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1543352
Ave neighs/atom = 192.91900
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 = 333.276512316374, Press = -1.33382735689353
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -58265.062   -58265.062   -58609.403   -58609.403    333.03446    333.03446    45345.561    45345.561   -2255.1169   -2255.1169 
   23000   -58264.339   -58264.339   -58611.049   -58611.049    335.32581    335.32581    45308.076    45308.076    1207.8463    1207.8463 
Loop time of 165.681 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.521 ns/day, 46.023 hours/ns, 6.036 timesteps/s
91.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 165.21     | 165.21     | 165.21     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086153   | 0.086153   | 0.086153   |   0.0 |  0.05
Output  | 4.56e-05   | 4.56e-05   | 4.56e-05   |   0.0 |  0.00
Modify  | 0.35001    | 0.35001    | 0.35001    |   0.0 |  0.21
Other   |            | 0.03772    |            |       |  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:  1.54113e+06 ave 1.54113e+06 max 1.54113e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1541132
Ave neighs/atom = 192.64150
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 = 333.182185002106, Press = -6.00512374241596
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -58264.339   -58264.339   -58611.049   -58611.049    335.32581    335.32581    45308.076    45308.076    1207.8463    1207.8463 
   24000   -58269.964   -58269.964   -58614.324   -58614.324    333.05147    333.05147    45297.824    45297.824    2009.0416    2009.0416 
Loop time of 164.735 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.524 ns/day, 45.760 hours/ns, 6.070 timesteps/s
92.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 164.22     | 164.22     | 164.22     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14222    | 0.14222    | 0.14222    |   0.0 |  0.09
Output  | 5.07e-05   | 5.07e-05   | 5.07e-05   |   0.0 |  0.00
Modify  | 0.33907    | 0.33907    | 0.33907    |   0.0 |  0.21
Other   |            | 0.0377     |            |       |  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:  1.54233e+06 ave 1.54233e+06 max 1.54233e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1542326
Ave neighs/atom = 192.79075
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 = 333.136473722087, Press = 6.81771480534966
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -58269.964   -58269.964   -58614.324   -58614.324    333.05147    333.05147    45297.824    45297.824    2009.0416    2009.0416 
   25000   -58264.726   -58264.726   -58608.515   -58608.515    332.49941    332.49941    45355.243    45355.243   -3138.2178   -3138.2178 
Loop time of 162.996 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.530 ns/day, 45.277 hours/ns, 6.135 timesteps/s
93.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 162.55     | 162.55     | 162.55     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086351   | 0.086351   | 0.086351   |   0.0 |  0.05
Output  | 4.64e-05   | 4.64e-05   | 4.64e-05   |   0.0 |  0.00
Modify  | 0.32007    | 0.32007    | 0.32007    |   0.0 |  0.20
Other   |            | 0.03716    |            |       |  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:  1.54350e+06 ave  1.5435e+06 max  1.5435e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1543500
Ave neighs/atom = 192.93750
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 = 333.136084008064, Press = -4.41619617552102
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -58264.726   -58264.726   -58608.515   -58608.515    332.49941    332.49941    45355.243    45355.243   -3138.2178   -3138.2178 
   26000   -58257.548   -58257.548   -58605.142   -58605.142    336.18022    336.18022    45305.606    45305.606    1925.3003    1925.3003 
Loop time of 164.658 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.525 ns/day, 45.738 hours/ns, 6.073 timesteps/s
92.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 164.14     | 164.14     | 164.14     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11339    | 0.11339    | 0.11339    |   0.0 |  0.07
Output  | 5.14e-05   | 5.14e-05   | 5.14e-05   |   0.0 |  0.00
Modify  | 0.36398    | 0.36398    | 0.36398    |   0.0 |  0.22
Other   |            | 0.03736    |            |       |  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:  1.54073e+06 ave 1.54073e+06 max 1.54073e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1540730
Ave neighs/atom = 192.59125
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 = 333.157966605257, Press = -1.25566573663692
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -58257.548   -58257.548   -58605.142   -58605.142    336.18022    336.18022    45305.606    45305.606    1925.3003    1925.3003 
   27000   -58266.298   -58266.298   -58613.845   -58613.845    336.13454    336.13454    45333.737    45333.737   -1308.1676   -1308.1676 
Loop time of 166.773 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.518 ns/day, 46.326 hours/ns, 5.996 timesteps/s
91.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 166.29     | 166.29     | 166.29     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.115      | 0.115      | 0.115      |   0.0 |  0.07
Output  | 4.59e-05   | 4.59e-05   | 4.59e-05   |   0.0 |  0.00
Modify  | 0.32096    | 0.32096    | 0.32096    |   0.0 |  0.19
Other   |            | 0.04445    |            |       |  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:  1.54368e+06 ave 1.54368e+06 max 1.54368e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1543676
Ave neighs/atom = 192.95950
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
45321.7494163827

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0