# 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 3.5564776659011836*${_u_distance}
variable latticeconst_converted equal 3.5564776659011836*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  3.55647766590118
Lattice spacing in x,y,z = 3.5564777 3.5564777 3.5564777
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.564777 35.564777 35.564777)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 12.0107*${_u_mass}
variable mass_converted equal 12.0107*1

kim_interactions C
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_000
pair_coeff * * C
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 12.0107

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 44984.2265010191    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2265010191/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2265010191/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2265010191/(1*1*${_u_distance})
variable      V0_metal equal 44984.2265010191/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 44984.2265010191*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 44984.2265010191 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -58656.897   -58656.897       -58960       -58960       293.15       293.15    44984.227    44984.227    7196.9293    7196.9293 
    1000   -58326.843   -58326.843   -58646.027   -58646.027    308.70342    308.70342    45305.543    45305.543    1065.2404    1065.2404 
Loop time of 250.176 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.345 ns/day, 69.493 hours/ns, 3.997 timesteps/s
78.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 249.69     | 249.69     | 249.69     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093286   | 0.093286   | 0.093286   |   0.0 |  0.04
Output  | 6.02e-05   | 6.02e-05   | 6.02e-05   |   0.0 |  0.00
Modify  | 0.3552     | 0.3552     | 0.3552     |   0.0 |  0.14
Other   |            | 0.0361     |            |       |  0.01

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.26400e+06 ave   1.264e+06 max   1.264e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1264000
Ave neighs/atom = 158.00000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -58326.843   -58326.843   -58646.027   -58646.027    308.70342    308.70342    45305.543    45305.543    1065.2404    1065.2404 
    2000   -58358.632   -58358.632   -58659.465   -58659.465    290.95462    290.95462    45318.363    45318.363   -1730.2779   -1730.2779 
Loop time of 249.975 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.346 ns/day, 69.437 hours/ns, 4.000 timesteps/s
78.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 249.41     | 249.41     | 249.41     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093737   | 0.093737   | 0.093737   |   0.0 |  0.04
Output  | 7.47e-05   | 7.47e-05   | 7.47e-05   |   0.0 |  0.00
Modify  | 0.43235    | 0.43235    | 0.43235    |   0.0 |  0.17
Other   |            | 0.03617    |            |       |  0.01

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.26384e+06 ave 1.26384e+06 max 1.26384e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263844
Ave neighs/atom = 157.98050
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) = 10.65 | 10.65 | 10.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -58358.632   -58358.632   -58659.465   -58659.465    290.95462    290.95462    45318.363    45318.363   -1730.2779   -1730.2779 
    3000   -58344.487   -58344.487   -58656.884   -58656.884    302.13918    302.13918    45311.502    45311.502    32.926215    32.926215 
Loop time of 248.52 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.348 ns/day, 69.033 hours/ns, 4.024 timesteps/s
78.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 247.97     | 247.97     | 247.97     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072537   | 0.072537   | 0.072537   |   0.0 |  0.03
Output  | 0.0001693  | 0.0001693  | 0.0001693  |   0.0 |  0.00
Modify  | 0.43856    | 0.43856    | 0.43856    |   0.0 |  0.18
Other   |            | 0.03639    |            |       |  0.01

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.26383e+06 ave 1.26383e+06 max 1.26383e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263832
Ave neighs/atom = 157.97900
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) = 10.65 | 10.65 | 10.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -58344.487   -58344.487   -58656.884   -58656.884    302.13918    302.13918    45311.502    45311.502    32.926215    32.926215 
    4000   -58348.668   -58348.668   -58650.916   -58650.916     292.3233     292.3233    45300.511    45300.511    296.86532    296.86532 
Loop time of 247.391 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.349 ns/day, 68.720 hours/ns, 4.042 timesteps/s
79.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 246.89     | 246.89     | 246.89     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092694   | 0.092694   | 0.092694   |   0.0 |  0.04
Output  | 5.83e-05   | 5.83e-05   | 5.83e-05   |   0.0 |  0.00
Modify  | 0.37402    | 0.37402    | 0.37402    |   0.0 |  0.15
Other   |            | 0.03664    |            |       |  0.01

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.26388e+06 ave 1.26388e+06 max 1.26388e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263878
Ave neighs/atom = 157.98475
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) = 10.65 | 10.65 | 10.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -58348.668   -58348.668   -58650.916   -58650.916     292.3233     292.3233    45300.511    45300.511    296.86532    296.86532 
    5000   -58352.087   -58352.087   -58655.286   -58655.286    293.24277    293.24277     45296.26     45296.26    828.56354    828.56354 
Loop time of 253.223 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.341 ns/day, 70.340 hours/ns, 3.949 timesteps/s
77.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 252.68     | 252.68     | 252.68     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093506   | 0.093506   | 0.093506   |   0.0 |  0.04
Output  | 4.63e-05   | 4.63e-05   | 4.63e-05   |   0.0 |  0.00
Modify  | 0.41301    | 0.41301    | 0.41301    |   0.0 |  0.16
Other   |            | 0.03676    |            |       |  0.01

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.26381e+06 ave 1.26381e+06 max 1.26381e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263812
Ave neighs/atom = 157.97650
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 = 292.854040540429, Press = -23.4028241941488
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -58352.087   -58352.087   -58655.286   -58655.286    293.24277    293.24277     45296.26     45296.26    828.56354    828.56354 
    6000   -58343.613   -58343.613   -58653.836   -58653.836    300.03606    300.03606    45303.734    45303.734    229.20906    229.20906 
Loop time of 247.333 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.349 ns/day, 68.703 hours/ns, 4.043 timesteps/s
79.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 246.84     | 246.84     | 246.84     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092502   | 0.092502   | 0.092502   |   0.0 |  0.04
Output  | 4.53e-05   | 4.53e-05   | 4.53e-05   |   0.0 |  0.00
Modify  | 0.36861    | 0.36861    | 0.36861    |   0.0 |  0.15
Other   |            | 0.036      |            |       |  0.01

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.26388e+06 ave 1.26388e+06 max 1.26388e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263880
Ave neighs/atom = 157.98500
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 = 292.767663190063, Press = -42.3897860950742
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -58343.613   -58343.613   -58653.836   -58653.836    300.03606    300.03606    45303.734    45303.734    229.20906    229.20906 
    7000   -58354.156   -58354.156   -58655.859   -58655.859    291.79557    291.79557    45334.233    45334.233   -3232.8319   -3232.8319 
Loop time of 248.269 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.348 ns/day, 68.964 hours/ns, 4.028 timesteps/s
78.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 247.71     | 247.71     | 247.71     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093781   | 0.093781   | 0.093781   |   0.0 |  0.04
Output  | 4.6e-05    | 4.6e-05    | 4.6e-05    |   0.0 |  0.00
Modify  | 0.4332     | 0.4332     | 0.4332     |   0.0 |  0.17
Other   |            | 0.03615    |            |       |  0.01

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.26382e+06 ave 1.26382e+06 max 1.26382e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263822
Ave neighs/atom = 157.97775
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 = 293.023111645471, Press = -14.2069897942979
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -58354.156   -58354.156   -58655.859   -58655.859    291.79557    291.79557    45334.233    45334.233   -3232.8319   -3232.8319 
    8000   -58344.179   -58344.179   -58647.864   -58647.864    293.71288    293.71288    45323.641    45323.641   -1409.1368   -1409.1368 
Loop time of 245.837 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.351 ns/day, 68.288 hours/ns, 4.068 timesteps/s
79.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 245.35     | 245.35     | 245.35     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072271   | 0.072271   | 0.072271   |   0.0 |  0.03
Output  | 4.55e-05   | 4.55e-05   | 4.55e-05   |   0.0 |  0.00
Modify  | 0.38009    | 0.38009    | 0.38009    |   0.0 |  0.15
Other   |            | 0.03599    |            |       |  0.01

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.26380e+06 ave  1.2638e+06 max  1.2638e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263796
Ave neighs/atom = 157.97450
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 = 293.102484100055, Press = 29.5828885770768
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -58344.179   -58344.179   -58647.864   -58647.864    293.71288    293.71288    45323.641    45323.641   -1409.1368   -1409.1368 
    9000    -58351.39    -58351.39   -58652.364   -58652.364    291.09076    291.09076    45275.947    45275.947    2517.5986    2517.5986 
Loop time of 250.887 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.344 ns/day, 69.691 hours/ns, 3.986 timesteps/s
78.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 250.32     | 250.32     | 250.32     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093203   | 0.093203   | 0.093203   |   0.0 |  0.04
Output  | 4.53e-05   | 4.53e-05   | 4.53e-05   |   0.0 |  0.00
Modify  | 0.44154    | 0.44154    | 0.44154    |   0.0 |  0.18
Other   |            | 0.03645    |            |       |  0.01

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.26381e+06 ave 1.26381e+06 max 1.26381e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263810
Ave neighs/atom = 157.97625
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 = 293.030063760107, Press = 10.2746036158517
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -58351.39    -58351.39   -58652.364   -58652.364    291.09076    291.09076    45275.947    45275.947    2517.5986    2517.5986 
   10000   -58349.743   -58349.743   -58651.412   -58651.412    291.76323    291.76323    45287.792    45287.792    1753.6124    1753.6124 
Loop time of 244.241 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.354 ns/day, 67.845 hours/ns, 4.094 timesteps/s
80.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 243.77     | 243.77     | 243.77     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073024   | 0.073024   | 0.073024   |   0.0 |  0.03
Output  | 4.4e-05    | 4.4e-05    | 4.4e-05    |   0.0 |  0.00
Modify  | 0.3635     | 0.3635     | 0.3635     |   0.0 |  0.15
Other   |            | 0.0366     |            |       |  0.01

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.26387e+06 ave 1.26387e+06 max 1.26387e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263870
Ave neighs/atom = 157.98375
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 = 293.132987157787, Press = -6.32941667564925
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -58349.743   -58349.743   -58651.412   -58651.412    291.76323    291.76323    45287.792    45287.792    1753.6124    1753.6124 
   11000    -58342.09    -58342.09   -58644.568   -58644.568    292.54525    292.54525    45315.997    45315.997   -444.22441   -444.22441 
Loop time of 246.347 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.351 ns/day, 68.430 hours/ns, 4.059 timesteps/s
79.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 245.79     | 245.79     | 245.79     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17308    | 0.17308    | 0.17308    |   0.0 |  0.07
Output  | 4.59e-05   | 4.59e-05   | 4.59e-05   |   0.0 |  0.00
Modify  | 0.34408    | 0.34408    | 0.34408    |   0.0 |  0.14
Other   |            | 0.03677    |            |       |  0.01

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.26382e+06 ave 1.26382e+06 max 1.26382e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263822
Ave neighs/atom = 157.97775
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 = 293.176162579333, Press = -7.25125431804425
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -58342.09    -58342.09   -58644.568   -58644.568    292.54525    292.54525    45315.997    45315.997   -444.22441   -444.22441 
   12000   -58350.239   -58350.239   -58655.636   -58655.636    295.36937    295.36937    45329.749    45329.749   -2634.3093   -2634.3093 
Loop time of 288.179 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.300 ns/day, 80.050 hours/ns, 3.470 timesteps/s
68.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 287.57     | 287.57     | 287.57     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11371    | 0.11371    | 0.11371    |   0.0 |  0.04
Output  | 4.62e-05   | 4.62e-05   | 4.62e-05   |   0.0 |  0.00
Modify  | 0.43979    | 0.43979    | 0.43979    |   0.0 |  0.15
Other   |            | 0.05715    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.26379e+06 ave 1.26379e+06 max 1.26379e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263788
Ave neighs/atom = 157.97350
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 = 293.325827271018, Press = 1.35112060668814
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -58350.239   -58350.239   -58655.636   -58655.636    295.36937    295.36937    45329.749    45329.749   -2634.3093   -2634.3093 
   13000   -58340.302   -58340.302   -58647.107   -58647.107    296.73067    296.73067    45302.708    45302.708    886.14952    886.14952 
Loop time of 322.5 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.268 ns/day, 89.583 hours/ns, 3.101 timesteps/s
60.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 321.74     | 321.74     | 321.74     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13601    | 0.13601    | 0.13601    |   0.0 |  0.04
Output  | 4.56e-05   | 4.56e-05   | 4.56e-05   |   0.0 |  0.00
Modify  | 0.58249    | 0.58249    | 0.58249    |   0.0 |  0.18
Other   |            | 0.03707    |            |       |  0.01

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.26384e+06 ave 1.26384e+06 max 1.26384e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263836
Ave neighs/atom = 157.97950
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 = 293.450188350322, Press = 8.95110626470577
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -58340.302   -58340.302   -58647.107   -58647.107    296.73067    296.73067    45302.708    45302.708    886.14952    886.14952 
   14000   -58345.368   -58345.368   -58652.025   -58652.025    296.58784    296.58784    45239.568    45239.568    6426.1407    6426.1407 
Loop time of 315.14 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.274 ns/day, 87.539 hours/ns, 3.173 timesteps/s
62.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 314.47     | 314.47     | 314.47     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095827   | 0.095827   | 0.095827   |   0.0 |  0.03
Output  | 4.57e-05   | 4.57e-05   | 4.57e-05   |   0.0 |  0.00
Modify  | 0.51796    | 0.51796    | 0.51796    |   0.0 |  0.16
Other   |            | 0.05867    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.26386e+06 ave 1.26386e+06 max 1.26386e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263856
Ave neighs/atom = 157.98200
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 = 293.438216864623, Press = 0.714765657329753
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -58345.368   -58345.368   -58652.025   -58652.025    296.58784    296.58784    45239.568    45239.568    6426.1407    6426.1407 
   15000   -58351.549   -58351.549   -58650.405   -58650.405    289.04302    289.04302    45298.374    45298.374    586.21966    586.21966 
Loop time of 332.752 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.260 ns/day, 92.431 hours/ns, 3.005 timesteps/s
59.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 331.91     | 331.91     | 331.91     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16714    | 0.16714    | 0.16714    |   0.0 |  0.05
Output  | 4.66e-05   | 4.66e-05   | 4.66e-05   |   0.0 |  0.00
Modify  | 0.62218    | 0.62218    | 0.62218    |   0.0 |  0.19
Other   |            | 0.05785    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.26387e+06 ave 1.26387e+06 max 1.26387e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263870
Ave neighs/atom = 157.98375
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 = 293.389931146135, Press = -7.55436092130408
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -58351.549   -58351.549   -58650.405   -58650.405    289.04302    289.04302    45298.374    45298.374    586.21966    586.21966 
   16000   -58347.363   -58347.363   -58653.528   -58653.528    296.11089    296.11089    45318.328    45318.328   -1348.9541   -1348.9541 
Loop time of 288.14 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.300 ns/day, 80.039 hours/ns, 3.471 timesteps/s
68.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 287.5      | 287.5      | 287.5      |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11433    | 0.11433    | 0.11433    |   0.0 |  0.04
Output  | 5.18e-05   | 5.18e-05   | 5.18e-05   |   0.0 |  0.00
Modify  | 0.47379    | 0.47379    | 0.47379    |   0.0 |  0.16
Other   |            | 0.05689    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.26387e+06 ave 1.26387e+06 max 1.26387e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263870
Ave neighs/atom = 157.98375
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 = 293.293084278313, Press = -2.56771986831964
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -58347.363   -58347.363   -58653.528   -58653.528    296.11089    296.11089    45318.328    45318.328   -1348.9541   -1348.9541 
   17000   -58356.401   -58356.401   -58655.077   -58655.077    288.86857    288.86857     45317.01     45317.01   -1560.5697   -1560.5697 
Loop time of 263.274 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.328 ns/day, 73.132 hours/ns, 3.798 timesteps/s
74.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 262.7      | 262.7      | 262.7      |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093776   | 0.093776   | 0.093776   |   0.0 |  0.04
Output  | 4.92e-05   | 4.92e-05   | 4.92e-05   |   0.0 |  0.00
Modify  | 0.44226    | 0.44226    | 0.44226    |   0.0 |  0.17
Other   |            | 0.03663    |            |       |  0.01

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.26383e+06 ave 1.26383e+06 max 1.26383e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263832
Ave neighs/atom = 157.97900
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 = 293.183154057559, Press = 1.35383648043064
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -58356.401   -58356.401   -58655.077   -58655.077    288.86857    288.86857     45317.01     45317.01   -1560.5697   -1560.5697 
   18000   -58346.146   -58346.146   -58649.961   -58649.961    293.83887    293.83887    45301.648    45301.648    558.88747    558.88747 
Loop time of 253.262 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.341 ns/day, 70.350 hours/ns, 3.948 timesteps/s
77.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 252.75     | 252.75     | 252.75     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093663   | 0.093663   | 0.093663   |   0.0 |  0.04
Output  | 4.75e-05   | 4.75e-05   | 4.75e-05   |   0.0 |  0.00
Modify  | 0.38445    | 0.38445    | 0.38445    |   0.0 |  0.15
Other   |            | 0.03694    |            |       |  0.01

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.26385e+06 ave 1.26385e+06 max 1.26385e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263846
Ave neighs/atom = 157.98075
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 = 293.158360368397, Press = 4.53936018427424
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -58346.146   -58346.146   -58649.961   -58649.961    293.83887    293.83887    45301.648    45301.648    558.88747    558.88747 
   19000   -58355.874   -58355.874   -58658.597   -58658.597    292.78275    292.78275    45249.397    45249.397    4770.4961    4770.4961 
Loop time of 253.255 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.341 ns/day, 70.349 hours/ns, 3.949 timesteps/s
77.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 252.6      | 252.6      | 252.6      |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10123    | 0.10123    | 0.10123    |   0.0 |  0.04
Output  | 4.44e-05   | 4.44e-05   | 4.44e-05   |   0.0 |  0.00
Modify  | 0.48216    | 0.48216    | 0.48216    |   0.0 |  0.19
Other   |            | 0.07653    |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.26385e+06 ave 1.26385e+06 max 1.26385e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263852
Ave neighs/atom = 157.98150
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 = 293.079351881615, Press = 1.23604801733776
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -58355.874   -58355.874   -58658.597   -58658.597    292.78275    292.78275    45249.397    45249.397    4770.4961    4770.4961 
   20000   -58345.052   -58345.052   -58647.906   -58647.906    292.90899    292.90899     45296.22     45296.22    1305.7049    1305.7049 
Loop time of 237.482 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.364 ns/day, 65.967 hours/ns, 4.211 timesteps/s
82.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 236.92     | 236.92     | 236.92     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10317    | 0.10317    | 0.10317    |   0.0 |  0.04
Output  | 4.54e-05   | 4.54e-05   | 4.54e-05   |   0.0 |  0.00
Modify  | 0.42574    | 0.42574    | 0.42574    |   0.0 |  0.18
Other   |            | 0.03629    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.26388e+06 ave 1.26388e+06 max 1.26388e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263878
Ave neighs/atom = 157.98475
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 = 293.069009561946, Press = -5.40600724602973
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -58345.052   -58345.052   -58647.906   -58647.906    292.90899    292.90899     45296.22     45296.22    1305.7049    1305.7049 
   21000    -58346.06    -58346.06   -58650.883   -58650.883     294.8135     294.8135    45315.978    45315.978   -1065.5831   -1065.5831 
Loop time of 229.045 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.377 ns/day, 63.624 hours/ns, 4.366 timesteps/s
85.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 228.6      | 228.6      | 228.6      |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077298   | 0.077298   | 0.077298   |   0.0 |  0.03
Output  | 8.5e-05    | 8.5e-05    | 8.5e-05    |   0.0 |  0.00
Modify  | 0.3343     | 0.3343     | 0.3343     |   0.0 |  0.15
Other   |            | 0.036      |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.26384e+06 ave 1.26384e+06 max 1.26384e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263842
Ave neighs/atom = 157.98025
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 = 293.040239244035, Press = -1.55176461517587
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000    -58346.06    -58346.06   -58650.883   -58650.883     294.8135     294.8135    45315.978    45315.978   -1065.5831   -1065.5831 
   22000   -58350.532   -58350.532   -58654.096   -58654.096    293.59527    293.59527    45329.478    45329.478   -2242.9778   -2242.9778 
Loop time of 214.931 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.402 ns/day, 59.703 hours/ns, 4.653 timesteps/s
91.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 214.37     | 214.37     | 214.37     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072359   | 0.072359   | 0.072359   |   0.0 |  0.03
Output  | 5.22e-05   | 5.22e-05   | 5.22e-05   |   0.0 |  0.00
Modify  | 0.43642    | 0.43642    | 0.43642    |   0.0 |  0.20
Other   |            | 0.05599    |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.26387e+06 ave 1.26387e+06 max 1.26387e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263868
Ave neighs/atom = 157.98350
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
45305.9863575506

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0