# 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 3.565626531839371*${_u_distance}
variable latticeconst_converted equal 3.565626531839371*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  3.56562653183937
Lattice spacing in x,y,z = 3.5656265 3.5656265 3.5656265
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 (35.656265 35.656265 35.656265)
  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_Tersoff_1989_SiC__MO_171585019474_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 45332.2795258328    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 45332.2795258328/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 45332.2795258328/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 45332.2795258328/(1*1*${_u_distance})
variable      V0_metal equal 45332.2795258328/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 45332.2795258328*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 45332.2795258328 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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -58619.653   -58619.653   -58964.114   -58964.114       333.15       333.15     45332.28     45332.28    8116.2584    8116.2584 
    1000   -58242.969   -58242.969   -58597.221   -58597.221    342.61919    342.61919    45615.455    45615.455   -766.25648   -766.25648 
Loop time of 80.0796 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.079 ns/day, 22.244 hours/ns, 12.488 timesteps/s
65.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.521     | 79.521     | 79.521     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088102   | 0.088102   | 0.088102   |   0.0 |  0.11
Output  | 5.49e-05   | 5.49e-05   | 5.49e-05   |   0.0 |  0.00
Modify  | 0.41783    | 0.41783    | 0.41783    |   0.0 |  0.52
Other   |            | 0.05232    |            |       |  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:      688000.0 ave      688000 max      688000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688000
Ave neighs/atom = 86.000000
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) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -58242.969   -58242.969   -58597.221   -58597.221    342.61919    342.61919    45615.455    45615.455   -766.25648   -766.25648 
    2000   -58278.471   -58278.471   -58610.665   -58610.665    321.28637    321.28637    45611.064    45611.064   -1680.8004   -1680.8004 
Loop time of 80.8093 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.069 ns/day, 22.447 hours/ns, 12.375 timesteps/s
65.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.064     | 80.064     | 80.064     |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13825    | 0.13825    | 0.13825    |   0.0 |  0.17
Output  | 5.74e-05   | 5.74e-05   | 5.74e-05   |   0.0 |  0.00
Modify  | 0.53131    | 0.53131    | 0.53131    |   0.0 |  0.66
Other   |            | 0.07576    |            |       |  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:      696154.0 ave      696154 max      696154 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696154
Ave neighs/atom = 87.019250
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) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -58278.471   -58278.471   -58610.665   -58610.665    321.28637    321.28637    45611.064    45611.064   -1680.8004   -1680.8004 
    3000    -58263.55    -58263.55   -58606.707   -58606.707    331.88859    331.88859    45585.333    45585.333    1050.6281    1050.6281 
Loop time of 79.0418 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.093 ns/day, 21.956 hours/ns, 12.652 timesteps/s
66.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.459     | 78.459     | 78.459     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078361   | 0.078361   | 0.078361   |   0.0 |  0.10
Output  | 5.26e-05   | 5.26e-05   | 5.26e-05   |   0.0 |  0.00
Modify  | 0.47131    | 0.47131    | 0.47131    |   0.0 |  0.60
Other   |            | 0.03262    |            |       |  0.04

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:      695946.0 ave      695946 max      695946 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695946
Ave neighs/atom = 86.993250
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) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -58263.55    -58263.55   -58606.707   -58606.707    331.88859    331.88859    45585.333    45585.333    1050.6281    1050.6281 
    4000    -58266.84    -58266.84   -58611.005   -58611.005    332.86337    332.86337    45586.741    45586.741    1137.4041    1137.4041 
Loop time of 75.2927 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.148 ns/day, 20.915 hours/ns, 13.282 timesteps/s
70.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.768     | 74.768     | 74.768     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058234   | 0.058234   | 0.058234   |   0.0 |  0.08
Output  | 4.4e-05    | 4.4e-05    | 4.4e-05    |   0.0 |  0.00
Modify  | 0.43342    | 0.43342    | 0.43342    |   0.0 |  0.58
Other   |            | 0.03286    |            |       |  0.04

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:      696700.0 ave      696700 max      696700 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696700
Ave neighs/atom = 87.087500
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) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -58266.84    -58266.84   -58611.005   -58611.005    332.86337    332.86337    45586.741    45586.741    1137.4041    1137.4041 
    5000   -58272.196   -58272.196   -58610.955   -58610.955    327.63517    327.63517     45618.11     45618.11   -2128.5696   -2128.5696 
Loop time of 77.2694 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.118 ns/day, 21.464 hours/ns, 12.942 timesteps/s
68.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.582     | 76.582     | 76.582     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083187   | 0.083187   | 0.083187   |   0.0 |  0.11
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.55134    | 0.55134    | 0.55134    |   0.0 |  0.71
Other   |            | 0.05287    |            |       |  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:      696092.0 ave      696092 max      696092 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696092
Ave neighs/atom = 87.011500
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 = 332.421091162215, Press = 606.522764613376
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -58272.196   -58272.196   -58610.955   -58610.955    327.63517    327.63517     45618.11     45618.11   -2128.5696   -2128.5696 
    6000   -58261.537   -58261.537   -58615.989   -58615.989    342.81368    342.81368    45600.785    45600.785   -555.13974   -555.13974 
Loop time of 77.5547 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.114 ns/day, 21.543 hours/ns, 12.894 timesteps/s
68.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.997     | 76.997     | 76.997     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11842    | 0.11842    | 0.11842    |   0.0 |  0.15
Output  | 4.38e-05   | 4.38e-05   | 4.38e-05   |   0.0 |  0.00
Modify  | 0.40691    | 0.40691    | 0.40691    |   0.0 |  0.52
Other   |            | 0.0323     |            |       |  0.04

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:      695992.0 ave      695992 max      695992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695992
Ave neighs/atom = 86.999000
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 = 332.705119712494, Press = -55.8997821138524
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -58261.537   -58261.537   -58615.989   -58615.989    342.81368    342.81368    45600.785    45600.785   -555.13974   -555.13974 
    7000   -58273.765   -58273.765   -58609.193   -58609.193    324.41371    324.41371    45550.317    45550.317    4057.6968    4057.6968 
Loop time of 78.3612 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.103 ns/day, 21.767 hours/ns, 12.761 timesteps/s
68.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.821     | 77.821     | 77.821     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098367   | 0.098367   | 0.098367   |   0.0 |  0.13
Output  | 4.42e-05   | 4.42e-05   | 4.42e-05   |   0.0 |  0.00
Modify  | 0.40875    | 0.40875    | 0.40875    |   0.0 |  0.52
Other   |            | 0.03258    |            |       |  0.04

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:      695956.0 ave      695956 max      695956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695956
Ave neighs/atom = 86.994500
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 = 332.960780269534, Press = 37.1503972568807
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -58273.765   -58273.765   -58609.193   -58609.193    324.41371    324.41371    45550.317    45550.317    4057.6968    4057.6968 
    8000   -58262.992   -58262.992   -58607.532   -58607.532    333.22681    333.22681    45604.163    45604.163   -667.52971   -667.52971 
Loop time of 78.0797 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.107 ns/day, 21.689 hours/ns, 12.807 timesteps/s
69.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.433     | 77.433     | 77.433     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10384    | 0.10384    | 0.10384    |   0.0 |  0.13
Output  | 4.42e-05   | 4.42e-05   | 4.42e-05   |   0.0 |  0.00
Modify  | 0.50942    | 0.50942    | 0.50942    |   0.0 |  0.65
Other   |            | 0.03308    |            |       |  0.04

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:      696912.0 ave      696912 max      696912 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696912
Ave neighs/atom = 87.114000
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 = 333.096976485779, Press = 29.5618153788989
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -58262.992   -58262.992   -58607.532   -58607.532    333.22681    333.22681    45604.163    45604.163   -667.52971   -667.52971 
    9000   -58269.835   -58269.835   -58613.873   -58613.873    332.74105    332.74105    45603.272    45603.272   -731.55182   -731.55182 
Loop time of 79.6233 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.085 ns/day, 22.118 hours/ns, 12.559 timesteps/s
67.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.015     | 79.015     | 79.015     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080726   | 0.080726   | 0.080726   |   0.0 |  0.10
Output  | 4.26e-05   | 4.26e-05   | 4.26e-05   |   0.0 |  0.00
Modify  | 0.47074    | 0.47074    | 0.47074    |   0.0 |  0.59
Other   |            | 0.05688    |            |       |  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:      695824.0 ave      695824 max      695824 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695824
Ave neighs/atom = 86.978000
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 = 333.004887732378, Press = 9.35461280553216
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -58269.835   -58269.835   -58613.873   -58613.873    332.74105    332.74105    45603.272    45603.272   -731.55182   -731.55182 
   10000   -58270.573   -58270.573    -58608.06    -58608.06    326.40503    326.40503    45587.816    45587.816    698.28175    698.28175 
Loop time of 78.1849 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.105 ns/day, 21.718 hours/ns, 12.790 timesteps/s
67.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.619     | 77.619     | 77.619     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0578     | 0.0578     | 0.0578     |   0.0 |  0.07
Output  | 4.41e-05   | 4.41e-05   | 4.41e-05   |   0.0 |  0.00
Modify  | 0.47526    | 0.47526    | 0.47526    |   0.0 |  0.61
Other   |            | 0.03247    |            |       |  0.04

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:      695914.0 ave      695914 max      695914 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695914
Ave neighs/atom = 86.989250
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 = 333.112966417466, Press = 6.4511758599803
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -58270.573   -58270.573    -58608.06    -58608.06    326.40503    326.40503    45587.816    45587.816    698.28175    698.28175 
   11000   -58262.593   -58262.593   -58609.581   -58609.581    335.59338    335.59338    45586.853    45586.853    1038.8143    1038.8143 
Loop time of 74.3822 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.162 ns/day, 20.662 hours/ns, 13.444 timesteps/s
71.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.81      | 73.81      | 73.81      |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059252   | 0.059252   | 0.059252   |   0.0 |  0.08
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.46005    | 0.46005    | 0.46005    |   0.0 |  0.62
Other   |            | 0.05266    |            |       |  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:      696206.0 ave      696206 max      696206 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696206
Ave neighs/atom = 87.025750
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 = 333.005854165754, Press = 12.9347664126912
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -58262.593   -58262.593   -58609.581   -58609.581    335.59338    335.59338    45586.853    45586.853    1038.8143    1038.8143 
   12000   -58271.615   -58271.615   -58609.329   -58609.329     326.6241     326.6241     45623.04     45623.04   -2412.2954   -2412.2954 
Loop time of 81.5665 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.059 ns/day, 22.657 hours/ns, 12.260 timesteps/s
65.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.958     | 80.958     | 80.958     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061141   | 0.061141   | 0.061141   |   0.0 |  0.07
Output  | 0.0001403  | 0.0001403  | 0.0001403  |   0.0 |  0.00
Modify  | 0.51442    | 0.51442    | 0.51442    |   0.0 |  0.63
Other   |            | 0.03267    |            |       |  0.04

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:      696468.0 ave      696468 max      696468 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696468
Ave neighs/atom = 87.058500
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 = 332.96458381024, Press = 10.7325296277597
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -58271.615   -58271.615   -58609.329   -58609.329     326.6241     326.6241     45623.04     45623.04   -2412.2954   -2412.2954 
   13000   -58264.698   -58264.698   -58611.606   -58611.606    335.51599    335.51599    45605.239    45605.239   -719.62826   -719.62826 
Loop time of 96.2797 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.897 ns/day, 26.744 hours/ns, 10.386 timesteps/s
55.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.616     | 95.616     | 95.616     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15085    | 0.15085    | 0.15085    |   0.0 |  0.16
Output  | 4.42e-05   | 4.42e-05   | 4.42e-05   |   0.0 |  0.00
Modify  | 0.46018    | 0.46018    | 0.46018    |   0.0 |  0.48
Other   |            | 0.05275    |            |       |  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:      695784.0 ave      695784 max      695784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695784
Ave neighs/atom = 86.973000
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 = 332.843851695797, Press = -6.01922395615196
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -58264.698   -58264.698   -58611.606   -58611.606    335.51599    335.51599    45605.239    45605.239   -719.62826   -719.62826 
   14000   -58278.432   -58278.432   -58621.559   -58621.559    331.85945    331.85945    45553.332    45553.332    3377.5622    3377.5622 
Loop time of 79.8558 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.082 ns/day, 22.182 hours/ns, 12.523 timesteps/s
66.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.222     | 79.222     | 79.222     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10774    | 0.10774    | 0.10774    |   0.0 |  0.13
Output  | 6.17e-05   | 6.17e-05   | 6.17e-05   |   0.0 |  0.00
Modify  | 0.47307    | 0.47307    | 0.47307    |   0.0 |  0.59
Other   |            | 0.0529     |            |       |  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:      695908.0 ave      695908 max      695908 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695908
Ave neighs/atom = 86.988500
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 = 332.772509212999, Press = 6.20832786058287
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -58278.432   -58278.432   -58621.559   -58621.559    331.85945    331.85945    45553.332    45553.332    3377.5622    3377.5622 
   15000   -58269.523   -58269.523   -58612.143   -58612.143    331.36905    331.36905    45597.145    45597.145   -320.17076   -320.17076 
Loop time of 88.3959 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.977 ns/day, 24.554 hours/ns, 11.313 timesteps/s
60.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.733     | 87.733     | 87.733     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078781   | 0.078781   | 0.078781   |   0.0 |  0.09
Output  | 4.43e-05   | 4.43e-05   | 4.43e-05   |   0.0 |  0.00
Modify  | 0.51217    | 0.51217    | 0.51217    |   0.0 |  0.58
Other   |            | 0.07183    |            |       |  0.08

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:      696312.0 ave      696312 max      696312 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696312
Ave neighs/atom = 87.039000
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 = 332.755872201716, Press = 10.9155471667938
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -58269.523   -58269.523   -58612.143   -58612.143    331.36905    331.36905    45597.145    45597.145   -320.17076   -320.17076 
   16000   -58267.094   -58267.094   -58614.099   -58614.099    335.61061    335.61061    45611.983    45611.983   -1630.3785   -1630.3785 
Loop time of 113.799 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.759 ns/day, 31.611 hours/ns, 8.787 timesteps/s
47.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 112.97     | 112.97     | 112.97     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076154   | 0.076154   | 0.076154   |   0.0 |  0.07
Output  | 3.58e-05   | 3.58e-05   | 3.58e-05   |   0.0 |  0.00
Modify  | 0.68148    | 0.68148    | 0.68148    |   0.0 |  0.60
Other   |            | 0.07353    |            |       |  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:      696370.0 ave      696370 max      696370 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696370
Ave neighs/atom = 87.046250
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 = 332.782218953674, Press = 2.58110916330943
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -58267.094   -58267.094   -58614.099   -58614.099    335.61061    335.61061    45611.983    45611.983   -1630.3785   -1630.3785 
   17000   -58274.841   -58274.841   -58613.667   -58613.667    327.70068    327.70068    45588.316    45588.316    495.76963    495.76963 
Loop time of 109.657 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.788 ns/day, 30.460 hours/ns, 9.119 timesteps/s
48.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.83     | 108.83     | 108.83     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12497    | 0.12497    | 0.12497    |   0.0 |  0.11
Output  | 0.020114   | 0.020114   | 0.020114   |   0.0 |  0.02
Modify  | 0.54076    | 0.54076    | 0.54076    |   0.0 |  0.49
Other   |            | 0.1424     |            |       |  0.13

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      695814.0 ave      695814 max      695814 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695814
Ave neighs/atom = 86.976750
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 = 332.774236390472, Press = 3.15103433229497
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -58274.841   -58274.841   -58613.667   -58613.667    327.70068    327.70068    45588.316    45588.316    495.76963    495.76963 
   18000   -58265.111   -58265.111   -58611.817   -58611.817    335.32139    335.32139    45592.695    45592.695    367.43104    367.43104 
Loop time of 108.7 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.795 ns/day, 30.195 hours/ns, 9.200 timesteps/s
49.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.91     | 107.91     | 107.91     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1267     | 0.1267     | 0.1267     |   0.0 |  0.12
Output  | 4.45e-05   | 4.45e-05   | 4.45e-05   |   0.0 |  0.00
Modify  | 0.58835    | 0.58835    | 0.58835    |   0.0 |  0.54
Other   |            | 0.07258    |            |       |  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:      696102.0 ave      696102 max      696102 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696102
Ave neighs/atom = 87.012750
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 = 332.76194111215, Press = 4.71524167446156
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -58265.111   -58265.111   -58611.817   -58611.817    335.32139    335.32139    45592.695    45592.695    367.43104    367.43104 
   19000   -58270.347   -58270.347    -58610.41    -58610.41    328.89637    328.89637    45602.447    45602.447   -592.89787   -592.89787 
Loop time of 114.351 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.756 ns/day, 31.764 hours/ns, 8.745 timesteps/s
48.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 113.57     | 113.57     | 113.57     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081881   | 0.081881   | 0.081881   |   0.0 |  0.07
Output  | 4.41e-05   | 4.41e-05   | 4.41e-05   |   0.0 |  0.00
Modify  | 0.62776    | 0.62776    | 0.62776    |   0.0 |  0.55
Other   |            | 0.0739     |            |       |  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:      696004.0 ave      696004 max      696004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696004
Ave neighs/atom = 87.000500
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 = 332.769165203129, Press = 4.34168087431372
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -58270.347   -58270.347    -58610.41    -58610.41    328.89637    328.89637    45602.447    45602.447   -592.89787   -592.89787 
   20000    -58262.85    -58262.85   -58606.669   -58606.669    332.52892    332.52892     45609.66     45609.66   -1201.2867   -1201.2867 
Loop time of 125.966 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.686 ns/day, 34.991 hours/ns, 7.939 timesteps/s
42.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 125        | 125        | 125        |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10892    | 0.10892    | 0.10892    |   0.0 |  0.09
Output  | 5.12e-05   | 5.12e-05   | 5.12e-05   |   0.0 |  0.00
Modify  | 0.79555    | 0.79555    | 0.79555    |   0.0 |  0.63
Other   |            | 0.06283    |            |       |  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:      696094.0 ave      696094 max      696094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696094
Ave neighs/atom = 87.011750
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 = 332.858533302309, Press = -0.391086744656072
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000    -58262.85    -58262.85   -58606.669   -58606.669    332.52892    332.52892     45609.66     45609.66   -1201.2867   -1201.2867 
   21000    -58267.45    -58267.45   -58612.901   -58612.901    334.10778    334.10778    45561.088    45561.088    3257.5433    3257.5433 
Loop time of 127.487 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.678 ns/day, 35.413 hours/ns, 7.844 timesteps/s
41.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 126.52     | 126.52     | 126.52     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14899    | 0.14899    | 0.14899    |   0.0 |  0.12
Output  | 5.27e-05   | 5.27e-05   | 5.27e-05   |   0.0 |  0.00
Modify  | 0.76967    | 0.76967    | 0.76967    |   0.0 |  0.60
Other   |            | 0.05292    |            |       |  0.04

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:      696108.0 ave      696108 max      696108 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696108
Ave neighs/atom = 87.013500
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 = 332.894797505052, Press = 1.51683882627717
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000    -58267.45    -58267.45   -58612.901   -58612.901    334.10778    334.10778    45561.088    45561.088    3257.5433    3257.5433 
   22000   -58261.897   -58261.897   -58609.877   -58609.877    336.55365    336.55365    45590.427    45590.427    598.41816    598.41816 
Loop time of 122.437 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.706 ns/day, 34.010 hours/ns, 8.167 timesteps/s
43.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 121.68     | 121.68     | 121.68     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099555   | 0.099555   | 0.099555   |   0.0 |  0.08
Output  | 4.4e-05    | 4.4e-05    | 4.4e-05    |   0.0 |  0.00
Modify  | 0.58415    | 0.58415    | 0.58415    |   0.0 |  0.48
Other   |            | 0.0729     |            |       |  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:      696574.0 ave      696574 max      696574 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696574
Ave neighs/atom = 87.071750
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 = 333.019933648697, Press = 7.7937064240936
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -58261.897   -58261.897   -58609.877   -58609.877    336.55365    336.55365    45590.427    45590.427    598.41816    598.41816 
   23000    -58268.94    -58268.94   -58609.287   -58609.287    329.17137    329.17137    45624.562    45624.562   -2766.0989   -2766.0989 
Loop time of 123.289 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.701 ns/day, 34.247 hours/ns, 8.111 timesteps/s
43.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.62     | 122.62     | 122.62     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10183    | 0.10183    | 0.10183    |   0.0 |  0.08
Output  | 4.48e-05   | 4.48e-05   | 4.48e-05   |   0.0 |  0.00
Modify  | 0.51246    | 0.51246    | 0.51246    |   0.0 |  0.42
Other   |            | 0.05394    |            |       |  0.04

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:      696098.0 ave      696098 max      696098 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696098
Ave neighs/atom = 87.012250
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 = 333.07784800069, Press = 1.9923148174344
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000    -58268.94    -58268.94   -58609.287   -58609.287    329.17137    329.17137    45624.562    45624.562   -2766.0989   -2766.0989 
   24000   -58271.707   -58271.707   -58613.214   -58613.214    330.29342    330.29342    45588.463    45588.463    448.86576    448.86576 
Loop time of 120.347 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.718 ns/day, 33.430 hours/ns, 8.309 timesteps/s
44.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 119.36     | 119.36     | 119.36     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15942    | 0.15942    | 0.15942    |   0.0 |  0.13
Output  | 3.48e-05   | 3.48e-05   | 3.48e-05   |   0.0 |  0.00
Modify  | 0.7417     | 0.7417     | 0.7417     |   0.0 |  0.62
Other   |            | 0.0828     |            |       |  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:      695896.0 ave      695896 max      695896 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695896
Ave neighs/atom = 86.987000
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 = 333.139896279713, Press = 0.623384224562046
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -58271.707   -58271.707   -58613.214   -58613.214    330.29342    330.29342    45588.463    45588.463    448.86576    448.86576 
   25000   -58263.979   -58263.979   -58610.882   -58610.882    335.51169    335.51169    45589.933    45589.933    590.84781    590.84781 
Loop time of 115.657 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.747 ns/day, 32.127 hours/ns, 8.646 timesteps/s
46.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 114.85     | 114.85     | 114.85     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099763   | 0.099763   | 0.099763   |   0.0 |  0.09
Output  | 4.38e-05   | 4.38e-05   | 4.38e-05   |   0.0 |  0.00
Modify  | 0.6344     | 0.6344     | 0.6344     |   0.0 |  0.55
Other   |            | 0.07077    |            |       |  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:      696246.0 ave      696246 max      696246 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696246
Ave neighs/atom = 87.030750
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 = 333.148418339809, Press = 2.71657632368389
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -58263.979   -58263.979   -58610.882   -58610.882    335.51169    335.51169    45589.933    45589.933    590.84781    590.84781 
   26000   -58264.677   -58264.677   -58612.466   -58612.466    336.36841    336.36841    45603.755    45603.755   -747.45679   -747.45679 
Loop time of 105.046 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.822 ns/day, 29.180 hours/ns, 9.520 timesteps/s
50.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 104.17     | 104.17     | 104.17     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13983    | 0.13983    | 0.13983    |   0.0 |  0.13
Output  | 3.58e-05   | 3.58e-05   | 3.58e-05   |   0.0 |  0.00
Modify  | 0.68633    | 0.68633    | 0.68633    |   0.0 |  0.65
Other   |            | 0.05279    |            |       |  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:      696376.0 ave      696376 max      696376 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696376
Ave neighs/atom = 87.047000
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 = 333.142091518315, Press = 2.78130780003051
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -58264.677   -58264.677   -58612.466   -58612.466    336.36841    336.36841    45603.755    45603.755   -747.45679   -747.45679 
   27000   -58268.356   -58268.356   -58611.159   -58611.159    331.54661    331.54661     45605.29     45605.29   -887.52904   -887.52904 
Loop time of 105.456 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.819 ns/day, 29.293 hours/ns, 9.483 timesteps/s
51.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 104.71     | 104.71     | 104.71     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13206    | 0.13206    | 0.13206    |   0.0 |  0.13
Output  | 4.43e-05   | 4.43e-05   | 4.43e-05   |   0.0 |  0.00
Modify  | 0.5576     | 0.5576     | 0.5576     |   0.0 |  0.53
Other   |            | 0.05298    |            |       |  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:      695962.0 ave      695962 max      695962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695962
Ave neighs/atom = 86.995250
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 = 333.220374015384, Press = 0.287391074631442
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -58268.356   -58268.356   -58611.159   -58611.159    331.54661    331.54661     45605.29     45605.29   -887.52904   -887.52904 
   28000   -58259.459   -58259.459   -58609.805   -58609.805    338.84215    338.84215    45562.899    45562.899    3140.4656    3140.4656 
Loop time of 93.267 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.926 ns/day, 25.908 hours/ns, 10.722 timesteps/s
56.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 92.535     | 92.535     | 92.535     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078882   | 0.078882   | 0.078882   |   0.0 |  0.08
Output  | 4.4e-05    | 4.4e-05    | 4.4e-05    |   0.0 |  0.00
Modify  | 0.60086    | 0.60086    | 0.60086    |   0.0 |  0.64
Other   |            | 0.05267    |            |       |  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:      696096.0 ave      696096 max      696096 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696096
Ave neighs/atom = 87.012000
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 = 333.232274535309, Press = 0.864213722476959
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -58259.459   -58259.459   -58609.805   -58609.805    338.84215    338.84215    45562.899    45562.899    3140.4656    3140.4656 
   29000   -58272.005   -58272.005   -58618.953   -58618.953    335.55527    335.55527    45586.843    45586.843    379.83348    379.83348 
Loop time of 85.1429 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.015 ns/day, 23.651 hours/ns, 11.745 timesteps/s
63.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.394     | 84.394     | 84.394     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13017    | 0.13017    | 0.13017    |   0.0 |  0.15
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.52621    | 0.52621    | 0.52621    |   0.0 |  0.62
Other   |            | 0.09301    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      696656.0 ave      696656 max      696656 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696656
Ave neighs/atom = 87.082000
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 = 333.290305667502, Press = 5.55658851068458
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -58272.005   -58272.005   -58618.953   -58618.953    335.55527    335.55527    45586.843    45586.843    379.83348    379.83348 
   30000     -58265.2     -58265.2    -58612.39    -58612.39    335.78933    335.78933    45627.279    45627.279   -2930.5662   -2930.5662 
Loop time of 71.3912 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.210 ns/day, 19.831 hours/ns, 14.007 timesteps/s
73.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.855     | 70.855     | 70.855     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078305   | 0.078305   | 0.078305   |   0.0 |  0.11
Output  | 4.38e-05   | 4.38e-05   | 4.38e-05   |   0.0 |  0.00
Modify  | 0.40537    | 0.40537    | 0.40537    |   0.0 |  0.57
Other   |            | 0.0522     |            |       |  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:      695954.0 ave      695954 max      695954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695954
Ave neighs/atom = 86.994250
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 = 333.285850129242, Press = 1.24463348136072
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000     -58265.2     -58265.2    -58612.39    -58612.39    335.78933    335.78933    45627.279    45627.279   -2930.5662   -2930.5662 
   31000   -58272.086   -58272.086   -58613.534   -58613.534    330.23624    330.23624    45588.732    45588.732    417.83794    417.83794 
Loop time of 71.3614 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.211 ns/day, 19.823 hours/ns, 14.013 timesteps/s
75.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.89      | 70.89      | 70.89      |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07933    | 0.07933    | 0.07933    |   0.0 |  0.11
Output  | 4.32e-05   | 4.32e-05   | 4.32e-05   |   0.0 |  0.00
Modify  | 0.35968    | 0.35968    | 0.35968    |   0.0 |  0.50
Other   |            | 0.03278    |            |       |  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:      695662.0 ave      695662 max      695662 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695662
Ave neighs/atom = 86.957750
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
45595.2486937207

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0