# 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 3.56571938097477*${_u_distance}
variable latticeconst_converted equal 3.56571938097477*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  3.56571938097477
Lattice spacing in x,y,z = 3.5657194 3.5657194 3.5657194
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 (35.657194 35.657194 35.657194)
  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 Tersoff_LAMMPS_ErhartAlbe_2005SiII_SiC__MO_408791041969_003
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 45335.8209841381    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 45335.8209841381/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 45335.8209841381/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 45335.8209841381/(1*1*${_u_distance})
variable      V0_metal equal 45335.8209841381/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 45335.8209841381*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 45335.8209841381 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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 = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -58723.814   -58723.814   -58985.559   -58985.559       253.15       253.15    45335.821    45335.821    6166.6336    6166.6336 
    1000   -58438.039   -58438.039   -58711.802   -58711.802    264.77369    264.77369    45559.962    45559.962   -2497.9688   -2497.9688 
Loop time of 56.8939 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.519 ns/day, 15.804 hours/ns, 17.577 timesteps/s
88.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.471     | 56.471     | 56.471     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056639   | 0.056639   | 0.056639   |   0.0 |  0.10
Output  | 5.62e-05   | 5.62e-05   | 5.62e-05   |   0.0 |  0.00
Modify  | 0.33346    | 0.33346    | 0.33346    |   0.0 |  0.59
Other   |            | 0.03231    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      784000.0 ave      784000 max      784000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 784000
Ave neighs/atom = 98.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -58438.039   -58438.039   -58711.802   -58711.802    264.77369    264.77369    45559.962    45559.962   -2497.9688   -2497.9688 
    2000   -58464.633   -58464.633   -58716.198   -58716.198    243.30478    243.30478    45521.773    45521.773    399.54013    399.54013 
Loop time of 62.3646 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.385 ns/day, 17.324 hours/ns, 16.035 timesteps/s
81.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.855     | 61.855     | 61.855     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057917   | 0.057917   | 0.057917   |   0.0 |  0.09
Output  | 5.23e-05   | 5.23e-05   | 5.23e-05   |   0.0 |  0.00
Modify  | 0.41935    | 0.41935    | 0.41935    |   0.0 |  0.67
Other   |            | 0.0328     |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      734686.0 ave      734686 max      734686 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 734686
Ave neighs/atom = 91.835750
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) = 11.57 | 11.57 | 11.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -58464.633   -58464.633   -58716.198   -58716.198    243.30478    243.30478    45521.773    45521.773    399.54013    399.54013 
    3000   -58453.755   -58453.755   -58713.666   -58713.666    251.37563    251.37563     45517.75     45517.75    1123.1482    1123.1482 
Loop time of 61.2981 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.410 ns/day, 17.027 hours/ns, 16.314 timesteps/s
84.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.807     | 60.807     | 60.807     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058226   | 0.058226   | 0.058226   |   0.0 |  0.09
Output  | 5.33e-05   | 5.33e-05   | 5.33e-05   |   0.0 |  0.00
Modify  | 0.39972    | 0.39972    | 0.39972    |   0.0 |  0.65
Other   |            | 0.03318    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      736188.0 ave      736188 max      736188 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 736188
Ave neighs/atom = 92.023500
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) = 11.57 | 11.57 | 11.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -58453.755   -58453.755   -58713.666   -58713.666    251.37563    251.37563     45517.75     45517.75    1123.1482    1123.1482 
    4000   -58455.787   -58455.787   -58721.689   -58721.689    257.16992    257.16992    45543.716    45543.716   -1732.2102   -1732.2102 
Loop time of 61.6932 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.400 ns/day, 17.137 hours/ns, 16.209 timesteps/s
83.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.23      | 61.23      | 61.23      |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058011   | 0.058011   | 0.058011   |   0.0 |  0.09
Output  | 4.42e-05   | 4.42e-05   | 4.42e-05   |   0.0 |  0.00
Modify  | 0.37213    | 0.37213    | 0.37213    |   0.0 |  0.60
Other   |            | 0.03286    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      736670.0 ave      736670 max      736670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 736670
Ave neighs/atom = 92.083750
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) = 11.57 | 11.57 | 11.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -58455.787   -58455.787   -58721.689   -58721.689    257.16992    257.16992    45543.716    45543.716   -1732.2102   -1732.2102 
    5000   -58460.294   -58460.294   -58722.951   -58722.951     254.0313     254.0313     45504.09     45504.09     2197.916     2197.916 
Loop time of 61.7295 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.400 ns/day, 17.147 hours/ns, 16.200 timesteps/s
84.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.245     | 61.245     | 61.245     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089345   | 0.089345   | 0.089345   |   0.0 |  0.14
Output  | 3.52e-05   | 3.52e-05   | 3.52e-05   |   0.0 |  0.00
Modify  | 0.36152    | 0.36152    | 0.36152    |   0.0 |  0.59
Other   |            | 0.03327    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      735310.0 ave      735310 max      735310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 735310
Ave neighs/atom = 91.913750
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 = 252.508224642106, Press = -598.942843964895
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -58460.294   -58460.294   -58722.951   -58722.951     254.0313     254.0313     45504.09     45504.09     2197.916     2197.916 
    6000   -58451.857   -58451.857   -58716.981   -58716.981    256.41781    256.41781    45547.727    45547.727    -1791.594    -1791.594 
Loop time of 61.1804 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.412 ns/day, 16.995 hours/ns, 16.345 timesteps/s
83.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.744     | 60.744     | 60.744     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058399   | 0.058399   | 0.058399   |   0.0 |  0.10
Output  | 6.31e-05   | 6.31e-05   | 6.31e-05   |   0.0 |  0.00
Modify  | 0.34447    | 0.34447    | 0.34447    |   0.0 |  0.56
Other   |            | 0.033      |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      736878.0 ave      736878 max      736878 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 736878
Ave neighs/atom = 92.109750
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 = 252.868001673678, Press = 32.2971797190786
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -58451.857   -58451.857   -58716.981   -58716.981    256.41781    256.41781    45547.727    45547.727    -1791.594    -1791.594 
    7000   -58461.329   -58461.329    -58723.26    -58723.26    253.32931    253.32931    45536.001    45536.001   -1029.6574   -1029.6574 
Loop time of 59.3389 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.456 ns/day, 16.483 hours/ns, 16.852 timesteps/s
86.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.863     | 58.863     | 58.863     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098018   | 0.098018   | 0.098018   |   0.0 |  0.17
Output  | 4.42e-05   | 4.42e-05   | 4.42e-05   |   0.0 |  0.00
Modify  | 0.32459    | 0.32459    | 0.32459    |   0.0 |  0.55
Other   |            | 0.0529     |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      735036.0 ave      735036 max      735036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 735036
Ave neighs/atom = 91.879500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.002804364246, Press = -56.9565378436779
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -58461.329   -58461.329    -58723.26    -58723.26    253.32931    253.32931    45536.001    45536.001   -1029.6574   -1029.6574 
    8000    -58453.42    -58453.42   -58717.824   -58717.824    255.72151    255.72151    45513.448    45513.448    1324.5506    1324.5506 
Loop time of 57.4327 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.504 ns/day, 15.954 hours/ns, 17.412 timesteps/s
89.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.99      | 56.99      | 56.99      |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062338   | 0.062338   | 0.062338   |   0.0 |  0.11
Output  | 4.63e-05   | 4.63e-05   | 4.63e-05   |   0.0 |  0.00
Modify  | 0.32735    | 0.32735    | 0.32735    |   0.0 |  0.57
Other   |            | 0.05322    |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      735890.0 ave      735890 max      735890 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 735890
Ave neighs/atom = 91.986250
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 = 253.123207537369, Press = -7.05335503544126
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    -58453.42    -58453.42   -58717.824   -58717.824    255.72151    255.72151    45513.448    45513.448    1324.5506    1324.5506 
    9000   -58457.871   -58457.871   -58725.863   -58725.863    259.19256    259.19256    45539.645    45539.645   -1407.1037   -1407.1037 
Loop time of 51.2859 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.685 ns/day, 14.246 hours/ns, 19.499 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.891     | 50.891     | 50.891     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057745   | 0.057745   | 0.057745   |   0.0 |  0.11
Output  | 4.39e-05   | 4.39e-05   | 4.39e-05   |   0.0 |  0.00
Modify  | 0.30437    | 0.30437    | 0.30437    |   0.0 |  0.59
Other   |            | 0.03262    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      736654.0 ave      736654 max      736654 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 736654
Ave neighs/atom = 92.081750
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 = 253.041947943265, Press = -10.9737236389432
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -58457.871   -58457.871   -58725.863   -58725.863    259.19256    259.19256    45539.645    45539.645   -1407.1037   -1407.1037 
   10000   -58459.526   -58459.526   -58719.941   -58719.941    251.86364    251.86364    45515.032    45515.032    1125.6418    1125.6418 
Loop time of 51.4814 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.678 ns/day, 14.300 hours/ns, 19.424 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.085     | 51.085     | 51.085     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058131   | 0.058131   | 0.058131   |   0.0 |  0.11
Output  | 3.55e-05   | 3.55e-05   | 3.55e-05   |   0.0 |  0.00
Modify  | 0.3049     | 0.3049     | 0.3049     |   0.0 |  0.59
Other   |            | 0.03285    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      735454.0 ave      735454 max      735454 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 735454
Ave neighs/atom = 91.931750
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 = 253.126614427763, Press = -13.0400979785855
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -58459.526   -58459.526   -58719.941   -58719.941    251.86364    251.86364    45515.032    45515.032    1125.6418    1125.6418 
   11000   -58453.241   -58453.241   -58715.822   -58715.822    253.95877    253.95877    45531.718    45531.718   -296.79993   -296.79993 
Loop time of 51.9187 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.664 ns/day, 14.422 hours/ns, 19.261 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.52      | 51.52      | 51.52      |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058444   | 0.058444   | 0.058444   |   0.0 |  0.11
Output  | 4.06e-05   | 4.06e-05   | 4.06e-05   |   0.0 |  0.00
Modify  | 0.3072     | 0.3072     | 0.3072     |   0.0 |  0.59
Other   |            | 0.03299    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      736746.0 ave      736746 max      736746 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 736746
Ave neighs/atom = 92.093250
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 = 253.022611173603, Press = 0.476559699597504
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -58453.241   -58453.241   -58715.822   -58715.822    253.95877    253.95877    45531.718    45531.718   -296.79993   -296.79993 
   12000   -58461.027   -58461.027    -58720.21    -58720.21      250.672      250.672    45544.462    45544.462   -1889.4572   -1889.4572 
Loop time of 50.6382 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.706 ns/day, 14.066 hours/ns, 19.748 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.245     | 50.245     | 50.245     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057545   | 0.057545   | 0.057545   |   0.0 |  0.11
Output  | 4.36e-05   | 4.36e-05   | 4.36e-05   |   0.0 |  0.00
Modify  | 0.30311    | 0.30311    | 0.30311    |   0.0 |  0.60
Other   |            | 0.03242    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      735726.0 ave      735726 max      735726 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 735726
Ave neighs/atom = 91.965750
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 = 252.994748166137, Press = -16.4814093621937
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -58461.027   -58461.027    -58720.21    -58720.21      250.672      250.672    45544.462    45544.462   -1889.4572   -1889.4572 
   13000   -58455.141   -58455.141   -58723.922   -58723.922    259.95529    259.95529    45490.726    45490.726    3669.8909    3669.8909 
Loop time of 45.3388 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.906 ns/day, 12.594 hours/ns, 22.056 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.964     | 44.964     | 44.964     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05463    | 0.05463    | 0.05463    |   0.0 |  0.12
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.28889    | 0.28889    | 0.28889    |   0.0 |  0.64
Other   |            | 0.03074    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      735316.0 ave      735316 max      735316 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 735316
Ave neighs/atom = 91.914500
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 = 252.906845445538, Press = -1.02094259753971
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -58455.141   -58455.141   -58723.922   -58723.922    259.95529    259.95529    45490.726    45490.726    3669.8909    3669.8909 
   14000   -58463.187   -58463.187   -58721.372   -58721.372    249.70645    249.70645    45537.114    45537.114   -1204.1227   -1204.1227 
Loop time of 44.9968 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.920 ns/day, 12.499 hours/ns, 22.224 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.624     | 44.624     | 44.624     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053985   | 0.053985   | 0.053985   |   0.0 |  0.12
Output  | 3.5e-05    | 3.5e-05    | 3.5e-05    |   0.0 |  0.00
Modify  | 0.28825    | 0.28825    | 0.28825    |   0.0 |  0.64
Other   |            | 0.03064    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      737476.0 ave      737476 max      737476 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 737476
Ave neighs/atom = 92.184500
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 = 252.880780067259, Press = -3.56480754928248
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -58463.187   -58463.187   -58721.372   -58721.372    249.70645    249.70645    45537.114    45537.114   -1204.1227   -1204.1227 
   15000   -58455.285   -58455.285   -58719.586   -58719.586    255.62187    255.62187    45524.435    45524.435    440.07552    440.07552 
Loop time of 42.2333 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.046 ns/day, 11.731 hours/ns, 23.678 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.872     | 41.872     | 41.872     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052115   | 0.052115   | 0.052115   |   0.0 |  0.12
Output  | 4.32e-05   | 4.32e-05   | 4.32e-05   |   0.0 |  0.00
Modify  | 0.27999    | 0.27999    | 0.27999    |   0.0 |  0.66
Other   |            | 0.02939    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      735652.0 ave      735652 max      735652 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 735652
Ave neighs/atom = 91.956500
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 = 252.82552869385, Press = -6.0184101245717
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -58455.285   -58455.285   -58719.586   -58719.586    255.62187    255.62187    45524.435    45524.435    440.07552    440.07552 
   16000   -58458.989   -58458.989   -58722.449   -58722.449    254.80872    254.80872    45520.136    45520.136    780.26626    780.26626 
Loop time of 43.3514 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.993 ns/day, 12.042 hours/ns, 23.067 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.984     | 42.984     | 42.984     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052958   | 0.052958   | 0.052958   |   0.0 |  0.12
Output  | 4.35e-05   | 4.35e-05   | 4.35e-05   |   0.0 |  0.00
Modify  | 0.28421    | 0.28421    | 0.28421    |   0.0 |  0.66
Other   |            | 0.02994    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      736132.0 ave      736132 max      736132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 736132
Ave neighs/atom = 92.016500
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 = 252.878087011738, Press = -1.66800705959509
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -58458.989   -58458.989   -58722.449   -58722.449    254.80872    254.80872    45520.136    45520.136    780.26626    780.26626 
   17000   -58454.468   -58454.468   -58716.359   -58716.359    253.29075    253.29075    45551.338    45551.338   -2250.5817   -2250.5817 
Loop time of 42.8899 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.014 ns/day, 11.914 hours/ns, 23.316 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.527     | 42.527     | 42.527     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052483   | 0.052483   | 0.052483   |   0.0 |  0.12
Output  | 3.54e-05   | 3.54e-05   | 3.54e-05   |   0.0 |  0.00
Modify  | 0.28113    | 0.28113    | 0.28113    |   0.0 |  0.66
Other   |            | 0.02967    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      736410.0 ave      736410 max      736410 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 736410
Ave neighs/atom = 92.051250
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 = 252.992735795896, Press = -5.85804469959727
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -58454.468   -58454.468   -58716.359   -58716.359    253.29075    253.29075    45551.338    45551.338   -2250.5817   -2250.5817 
   18000   -58458.148   -58458.148   -58714.339   -58714.339    247.77911    247.77911    45491.681    45491.681    3525.4552    3525.4552 
Loop time of 42.9554 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.011 ns/day, 11.932 hours/ns, 23.280 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.592     | 42.592     | 42.592     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052515   | 0.052515   | 0.052515   |   0.0 |  0.12
Output  | 3.53e-05   | 3.53e-05   | 3.53e-05   |   0.0 |  0.00
Modify  | 0.28132    | 0.28132    | 0.28132    |   0.0 |  0.65
Other   |            | 0.02996    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      735038.0 ave      735038 max      735038 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 735038
Ave neighs/atom = 91.879750
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 = 252.996784709203, Press = -4.58262377874798
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -58458.148   -58458.148   -58714.339   -58714.339    247.77911    247.77911    45491.681    45491.681    3525.4552    3525.4552 
   19000   -58453.836   -58453.836   -58719.026   -58719.026    256.48224    256.48224    45543.776    45543.776   -1623.0728   -1623.0728 
Loop time of 43.4911 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.987 ns/day, 12.081 hours/ns, 22.993 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.124     | 43.124     | 43.124     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053449   | 0.053449   | 0.053449   |   0.0 |  0.12
Output  | 3.56e-05   | 3.56e-05   | 3.56e-05   |   0.0 |  0.00
Modify  | 0.28369    | 0.28369    | 0.28369    |   0.0 |  0.65
Other   |            | 0.02996    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      737492.0 ave      737492 max      737492 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 737492
Ave neighs/atom = 92.186500
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 = 252.986173359125, Press = 1.05229950922683
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -58453.836   -58453.836   -58719.026   -58719.026    256.48224    256.48224    45543.776    45543.776   -1623.0728   -1623.0728 
   20000   -58456.118   -58456.118   -58718.185   -58718.185    253.46129    253.46129    45533.667    45533.667   -612.98878   -612.98878 
Loop time of 42.5004 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.033 ns/day, 11.806 hours/ns, 23.529 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.138     | 42.138     | 42.138     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051986   | 0.051986   | 0.051986   |   0.0 |  0.12
Output  | 4.38e-05   | 4.38e-05   | 4.38e-05   |   0.0 |  0.00
Modify  | 0.28042    | 0.28042    | 0.28042    |   0.0 |  0.66
Other   |            | 0.02957    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      735042.0 ave      735042 max      735042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 735042
Ave neighs/atom = 91.880250
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 = 252.95684199448, Press = -6.38474319223196
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -58456.118   -58456.118   -58718.185   -58718.185    253.46129    253.46129    45533.667    45533.667   -612.98878   -612.98878 
   21000   -58457.975   -58457.975   -58719.808   -58719.808    253.23445    253.23445    45508.454    45508.454    1841.3549    1841.3549 
Loop time of 42.1742 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.049 ns/day, 11.715 hours/ns, 23.711 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.812     | 41.812     | 41.812     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051895   | 0.051895   | 0.051895   |   0.0 |  0.12
Output  | 6.1e-05    | 6.1e-05    | 6.1e-05    |   0.0 |  0.00
Modify  | 0.28064    | 0.28064    | 0.28064    |   0.0 |  0.67
Other   |            | 0.02949    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      735886.0 ave      735886 max      735886 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 735886
Ave neighs/atom = 91.985750
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 = 252.984720361662, Press = -0.670291082768272
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -58457.975   -58457.975   -58719.808   -58719.808    253.23445    253.23445    45508.454    45508.454    1841.3549    1841.3549 
   22000   -58454.564   -58454.564   -58718.034   -58718.034    254.81847    254.81847    45552.224    45552.224   -2422.5744   -2422.5744 
Loop time of 43.8801 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.969 ns/day, 12.189 hours/ns, 22.789 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.511     | 43.511     | 43.511     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052968   | 0.052968   | 0.052968   |   0.0 |  0.12
Output  | 4.38e-05   | 4.38e-05   | 4.38e-05   |   0.0 |  0.00
Modify  | 0.28588    | 0.28588    | 0.28588    |   0.0 |  0.65
Other   |            | 0.03023    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      736946.0 ave      736946 max      736946 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 736946
Ave neighs/atom = 92.118250
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 = 252.958197086902, Press = -2.71530666828309
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -58454.564   -58454.564   -58718.034   -58718.034    254.81847    254.81847    45552.224    45552.224   -2422.5744   -2422.5744 
   23000   -58461.089   -58461.089   -58721.531   -58721.531    251.89023    251.89023    45494.096    45494.096    2989.8645    2989.8645 
Loop time of 41.2836 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.093 ns/day, 11.468 hours/ns, 24.223 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.927     | 40.927     | 40.927     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05061    | 0.05061    | 0.05061    |   0.0 |  0.12
Output  | 3.58e-05   | 3.58e-05   | 3.58e-05   |   0.0 |  0.00
Modify  | 0.2765     | 0.2765     | 0.2765     |   0.0 |  0.67
Other   |            | 0.02894    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      734772.0 ave      734772 max      734772 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 734772
Ave neighs/atom = 91.846500
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 = 252.908789597332, Press = -5.70419519992736
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -58461.089   -58461.089   -58721.531   -58721.531    251.89023    251.89023    45494.096    45494.096    2989.8645    2989.8645 
   24000   -58457.925   -58457.925   -58720.172   -58720.172    253.63523    253.63523    45528.286    45528.286    -70.98384    -70.98384 
Loop time of 40.5692 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.130 ns/day, 11.269 hours/ns, 24.649 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.215     | 40.215     | 40.215     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050338   | 0.050338   | 0.050338   |   0.0 |  0.12
Output  | 3.54e-05   | 3.54e-05   | 3.54e-05   |   0.0 |  0.00
Modify  | 0.27489    | 0.27489    | 0.27489    |   0.0 |  0.68
Other   |            | 0.0287     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      737470.0 ave      737470 max      737470 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 737470
Ave neighs/atom = 92.183750
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 = 252.902365665177, Press = 2.82504345209528
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -58457.925   -58457.925   -58720.172   -58720.172    253.63523    253.63523    45528.286    45528.286    -70.98384    -70.98384 
   25000   -58452.475   -58452.475   -58716.218   -58716.218    255.08249    255.08249    45542.241    45542.241   -1312.5822   -1312.5822 
Loop time of 41.9701 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.059 ns/day, 11.658 hours/ns, 23.827 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.611     | 41.611     | 41.611     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051217   | 0.051217   | 0.051217   |   0.0 |  0.12
Output  | 4.46e-05   | 4.46e-05   | 4.46e-05   |   0.0 |  0.00
Modify  | 0.27881    | 0.27881    | 0.27881    |   0.0 |  0.66
Other   |            | 0.02939    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      735850.0 ave      735850 max      735850 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 735850
Ave neighs/atom = 91.981250
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 = 252.868455161808, Press = -3.82161383700693
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -58452.475   -58452.475   -58716.218   -58716.218    255.08249    255.08249    45542.241    45542.241   -1312.5822   -1312.5822 
   26000    -58457.53    -58457.53    -58721.02    -58721.02     254.8377     254.8377    45508.566    45508.566    1707.0754    1707.0754 
Loop time of 40.2956 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.144 ns/day, 11.193 hours/ns, 24.817 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.943     | 39.943     | 39.943     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050318   | 0.050318   | 0.050318   |   0.0 |  0.12
Output  | 4.35e-05   | 4.35e-05   | 4.35e-05   |   0.0 |  0.00
Modify  | 0.27363    | 0.27363    | 0.27363    |   0.0 |  0.68
Other   |            | 0.02869    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      735164.0 ave      735164 max      735164 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 735164
Ave neighs/atom = 91.895500
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 = 252.898328372032, Press = -1.4348985857196
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000    -58457.53    -58457.53    -58721.02    -58721.02     254.8377     254.8377    45508.566    45508.566    1707.0754    1707.0754 
   27000   -58450.651   -58450.651   -58715.649   -58715.649    256.29656    256.29656    45544.777    45544.777   -1541.3727   -1541.3727 
Loop time of 41.2554 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.094 ns/day, 11.460 hours/ns, 24.239 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.899     | 40.899     | 40.899     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050965   | 0.050965   | 0.050965   |   0.0 |  0.12
Output  | 3.53e-05   | 3.53e-05   | 3.53e-05   |   0.0 |  0.00
Modify  | 0.27613    | 0.27613    | 0.27613    |   0.0 |  0.67
Other   |            | 0.02893    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      737012.0 ave      737012 max      737012 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 737012
Ave neighs/atom = 92.126500
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 = 252.961103887196, Press = -1.25291313022758
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -58450.651   -58450.651   -58715.649   -58715.649    256.29656    256.29656    45544.777    45544.777   -1541.3727   -1541.3727 
   28000   -58457.034   -58457.034   -58718.041   -58718.041    252.43675    252.43675    45515.221    45515.221     1144.181     1144.181 
Loop time of 41.7094 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.071 ns/day, 11.586 hours/ns, 23.975 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.351     | 41.351     | 41.351     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051206   | 0.051206   | 0.051206   |   0.0 |  0.12
Output  | 3.51e-05   | 3.51e-05   | 3.51e-05   |   0.0 |  0.00
Modify  | 0.27832    | 0.27832    | 0.27832    |   0.0 |  0.67
Other   |            | 0.02932    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      735290.0 ave      735290 max      735290 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 735290
Ave neighs/atom = 91.911250
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 = 252.98731538757, Press = -4.97251573618398
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -58457.034   -58457.034   -58718.041   -58718.041    252.43675    252.43675    45515.221    45515.221     1144.181     1144.181 
   29000    -58461.36    -58461.36   -58719.707   -58719.707    249.86377    249.86377    45502.183    45502.183    2239.3481    2239.3481 
Loop time of 39.4914 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.188 ns/day, 10.970 hours/ns, 25.322 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.142     | 39.142     | 39.142     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049701   | 0.049701   | 0.049701   |   0.0 |  0.13
Output  | 3.32e-05   | 3.32e-05   | 3.32e-05   |   0.0 |  0.00
Modify  | 0.27119    | 0.27119    | 0.27119    |   0.0 |  0.69
Other   |            | 0.02836    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      736644.0 ave      736644 max      736644 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 736644
Ave neighs/atom = 92.080500
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 = 252.995922220651, Press = 2.79032773303315
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000    -58461.36    -58461.36   -58719.707   -58719.707    249.86377    249.86377    45502.183    45502.183    2239.3481    2239.3481 
   30000   -58455.852   -58455.852   -58717.961   -58717.961    253.50175    253.50175    45554.116    45554.116   -2593.8162   -2593.8162 
Loop time of 41.0405 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.105 ns/day, 11.400 hours/ns, 24.366 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.684     | 40.684     | 40.684     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050488   | 0.050488   | 0.050488   |   0.0 |  0.12
Output  | 4.36e-05   | 4.36e-05   | 4.36e-05   |   0.0 |  0.00
Modify  | 0.27666    | 0.27666    | 0.27666    |   0.0 |  0.67
Other   |            | 0.02898    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      737174.0 ave      737174 max      737174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 737174
Ave neighs/atom = 92.146750
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 = 252.976965102482, Press = -2.65344080179967
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -58455.852   -58455.852   -58717.961   -58717.961    253.50175    253.50175    45554.116    45554.116   -2593.8162   -2593.8162 
   31000   -58455.746   -58455.746     -58717.5     -58717.5    253.15911    253.15911    45505.178    45505.178    2109.2723    2109.2723 
Loop time of 40.4735 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.135 ns/day, 11.243 hours/ns, 24.708 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.12      | 40.12      | 40.12      |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05056    | 0.05056    | 0.05056    |   0.0 |  0.12
Output  | 3.48e-05   | 3.48e-05   | 3.48e-05   |   0.0 |  0.00
Modify  | 0.27473    | 0.27473    | 0.27473    |   0.0 |  0.68
Other   |            | 0.02862    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      735152.0 ave      735152 max      735152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 735152
Ave neighs/atom = 91.894000
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 = 252.935229116294, Press = -1.88273806521791
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -58455.746   -58455.746     -58717.5     -58717.5    253.15911    253.15911    45505.178    45505.178    2109.2723    2109.2723 
   32000   -58460.609   -58460.609   -58724.287   -58724.287    255.01902    255.01902    45536.581    45536.581   -1079.9649   -1079.9649 
Loop time of 40.4935 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.134 ns/day, 11.248 hours/ns, 24.695 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.141     | 40.141     | 40.141     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05041    | 0.05041    | 0.05041    |   0.0 |  0.12
Output  | 4.38e-05   | 4.38e-05   | 4.38e-05   |   0.0 |  0.00
Modify  | 0.2737     | 0.2737     | 0.2737     |   0.0 |  0.68
Other   |            | 0.02886    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      736976.0 ave      736976 max      736976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 736976
Ave neighs/atom = 92.122000
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 = 252.932016413567, Press = 0.0695582210074027
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -58460.609   -58460.609   -58724.287   -58724.287    255.01902    255.01902    45536.581    45536.581   -1079.9649   -1079.9649 
   33000    -58456.57    -58456.57   -58719.945   -58719.945    254.72625    254.72625    45535.235    45535.235   -815.40648   -815.40648 
Loop time of 40.3033 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.144 ns/day, 11.195 hours/ns, 24.812 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.95      | 39.95      | 39.95      |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050562   | 0.050562   | 0.050562   |   0.0 |  0.13
Output  | 4.37e-05   | 4.37e-05   | 4.37e-05   |   0.0 |  0.00
Modify  | 0.27414    | 0.27414    | 0.27414    |   0.0 |  0.68
Other   |            | 0.02877    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      735700.0 ave      735700 max      735700 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 735700
Ave neighs/atom = 91.962500
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 = 252.968261842159, Press = -3.51143271985288
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000    -58456.57    -58456.57   -58719.945   -58719.945    254.72625    254.72625    45535.235    45535.235   -815.40648   -815.40648 
   34000   -58449.179   -58449.179   -58714.726   -58714.726      256.827      256.827    45483.092    45483.092    4454.6346    4454.6346 
Loop time of 41.6453 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.075 ns/day, 11.568 hours/ns, 24.012 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.287     | 41.287     | 41.287     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051063   | 0.051063   | 0.051063   |   0.0 |  0.12
Output  | 3.56e-05   | 3.56e-05   | 3.56e-05   |   0.0 |  0.00
Modify  | 0.27816    | 0.27816    | 0.27816    |   0.0 |  0.67
Other   |            | 0.02921    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      735744.0 ave      735744 max      735744 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 735744
Ave neighs/atom = 91.968000
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 = 252.997512686839, Press = 1.07827991119962
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -58449.179   -58449.179   -58714.726   -58714.726      256.827      256.827    45483.092    45483.092    4454.6346    4454.6346 
   35000   -58460.355   -58460.355   -58721.639   -58721.639    252.70386    252.70386    45560.446    45560.446   -3390.9765   -3390.9765 
Loop time of 40.1996 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.149 ns/day, 11.167 hours/ns, 24.876 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.848     | 39.848     | 39.848     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050015   | 0.050015   | 0.050015   |   0.0 |  0.12
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.27317    | 0.27317    | 0.27317    |   0.0 |  0.68
Other   |            | 0.02855    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      737676.0 ave      737676 max      737676 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 737676
Ave neighs/atom = 92.209500
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 = 253.028969791852, Press = -1.01566157954565
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -58460.355   -58460.355   -58721.639   -58721.639    252.70386    252.70386    45560.446    45560.446   -3390.9765   -3390.9765 
   36000   -58460.728   -58460.728   -58722.168   -58722.168    252.85525    252.85525    45513.263    45513.263    983.77508    983.77508 
Loop time of 40.7016 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.123 ns/day, 11.306 hours/ns, 24.569 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.347     | 40.347     | 40.347     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050396   | 0.050396   | 0.050396   |   0.0 |  0.12
Output  | 4.35e-05   | 4.35e-05   | 4.35e-05   |   0.0 |  0.00
Modify  | 0.2751     | 0.2751     | 0.2751     |   0.0 |  0.68
Other   |            | 0.02879    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      734686.0 ave      734686 max      734686 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 734686
Ave neighs/atom = 91.835750
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 = 253.031598946448, Press = -1.97123636097604
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -58460.728   -58460.728   -58722.168   -58722.168    252.85525    252.85525    45513.263    45513.263    983.77508    983.77508 
   37000    -58455.13    -58455.13   -58720.455   -58720.455    256.61236    256.61236    45528.082    45528.082   -139.22558   -139.22558 
Loop time of 41.3285 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.091 ns/day, 11.480 hours/ns, 24.196 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.971     | 40.971     | 40.971     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050914   | 0.050914   | 0.050914   |   0.0 |  0.12
Output  | 4.31e-05   | 4.31e-05   | 4.31e-05   |   0.0 |  0.00
Modify  | 0.2772     | 0.2772     | 0.2772     |   0.0 |  0.67
Other   |            | 0.02899    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      736554.0 ave      736554 max      736554 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 736554
Ave neighs/atom = 92.069250
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
45526.8671160428

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0