# 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 3.618837259709835*${_u_distance}
variable latticeconst_converted equal 3.618837259709835*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  3.61883725970984
Lattice spacing in x,y,z = 3.61884 3.61884 3.61884
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.1884 36.1884 36.1884)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.00136304 secs

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

kim_interactions C
#=== BEGIN kim_interactions ==================================
pair_style reax/c /tmp/kim-simulator-model-parameter-file-directory-XXXXXXHDQfdh/lmp_control safezone 2.0 mincap 100
pair_coeff * * /tmp/kim-simulator-model-parameter-file-directory-XXXXXXHDQfdh/ffield.reax.cho C
Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXHDQfdh/ffield.reax.cho with DATE: 2011-02-18
fix reaxqeq all qeq/reax 1 0.0 10.0 1.0e-6 reax/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 47392.2316391926    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47392.2316391926/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47392.2316391926/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47392.2316391926/(1*1*${_u_distance})
variable      V0_metal equal 47392.2316391926/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47392.2316391926*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47392.2316391926 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1000
timestep ${timestep_converted}
timestep 1

variable temp_converted equal 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1000
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*0.986923266716013
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1000

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 100               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 100               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 100               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 100               iso 0 0 1000

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/23.0605480120695
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/23.0605480120695
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/0.986923266716013
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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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: 4000, page size: 100000
  master list distance cutoff = 12
  ghost atom cutoff = 12
  binsize = 6, bins = 7 7 7
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair reax/c, perpetual
      attributes: half, newton off, ghost
      pair build: half/bin/newtoff/ghost
      stencil: half/ghost/bin/3d/newtoff
      bin: standard
  (2) fix qeq/reax, perpetual, copy from (1)
      attributes: half, newton off, ghost
      pair build: copy
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 1627 | 1627 | 1627 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -1585494.9   -68753.568   -1592007.8   -69035.992       273.15       273.15    47392.232    47392.232    6282.5969    6365.8413 
    1000   -1576450.4   -68361.358   -1583368.2   -68661.345    290.13609    290.13609    47408.259    47408.259   -24062.627   -24381.457 
Loop time of 2308.63 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.037 ns/day, 641.286 hours/ns, 0.433 timesteps/s
76.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1549.5     | 1549.5     | 1549.5     |   0.0 | 67.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.33112    | 0.33112    | 0.33112    |   0.0 |  0.01
Output  | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 |   0.0 |  0.00
Modify  | 758.69     | 758.69     | 758.69     |   0.0 | 32.86
Other   |            | 0.07389    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    29621 ave 29621 max 29621 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    6.42028e+06 ave 6.42028e+06 max 6.42028e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 6420279
Ave neighs/atom = 802.535
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) = 1631 | 1631 | 1631 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -1576450.4   -68361.358   -1583368.2   -68661.345    290.13609    290.13609    47408.259    47408.259   -24062.627   -24381.457 
    2000   -1576981.3    -68384.38   -1583556.4   -68669.505    275.76219    275.76219    47401.088    47401.088    17563.856    17796.577 
Loop time of 2345.44 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.037 ns/day, 651.510 hours/ns, 0.426 timesteps/s
76.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1563.1     | 1563.1     | 1563.1     |   0.0 | 66.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34007    | 0.34007    | 0.34007    |   0.0 |  0.01
Output  | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 |   0.0 |  0.00
Modify  | 781.91     | 781.91     | 781.91     |   0.0 | 33.34
Other   |            | 0.0814     |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    29621 ave 29621 max 29621 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    6.49288e+06 ave 6.49288e+06 max 6.49288e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 6492885
Ave neighs/atom = 811.611
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) = 1631 | 1631 | 1631 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -1576981.3    -68384.38   -1583556.4   -68669.505    275.76219    275.76219    47401.088    47401.088    17563.856    17796.577 
    3000   -1576872.9   -68379.679   -1583453.7   -68665.049    275.99958    275.99958    47403.047    47403.047    15163.662    15364.581 
Loop time of 2343.64 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.037 ns/day, 651.011 hours/ns, 0.427 timesteps/s
76.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1556.7     | 1556.7     | 1556.7     |   0.0 | 66.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.32048    | 0.32048    | 0.32048    |   0.0 |  0.01
Output  | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 |   0.0 |  0.00
Modify  | 786.58     | 786.58     | 786.58     |   0.0 | 33.56
Other   |            | 0.0656     |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    29621 ave 29621 max 29621 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    6.4935e+06 ave 6.4935e+06 max 6.4935e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 6493502
Ave neighs/atom = 811.688
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) = 1631 | 1631 | 1631 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -1576872.9   -68379.679   -1583453.7   -68665.049    275.99958    275.99958    47403.047    47403.047    15163.663    15364.581 
    4000   -1576552.3   -68365.776   -1583408.1   -68663.075    287.53605    287.53605    47406.648    47406.648   -19974.484   -20239.146 
Loop time of 2353.11 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.037 ns/day, 653.642 hours/ns, 0.425 timesteps/s
76.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1558.8     | 1558.8     | 1558.8     |   0.0 | 66.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.42024    | 0.42024    | 0.42024    |   0.0 |  0.02
Output  | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 |   0.0 |  0.00
Modify  | 793.84     | 793.84     | 793.84     |   0.0 | 33.74
Other   |            | 0.08943    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    29621 ave 29621 max 29621 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    6.49241e+06 ave 6.49241e+06 max 6.49241e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 6492406
Ave neighs/atom = 811.551
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) = 1631 | 1631 | 1631 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -1576552.3   -68365.776   -1583408.1   -68663.075    287.53605    287.53605    47406.648    47406.648   -19974.484   -20239.146 
    5000   -1576532.7   -68364.928   -1583245.6   -68656.029    281.54124    281.54124    47413.059    47413.059   -8725.4664   -8841.0788 
Loop time of 2357.92 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.037 ns/day, 654.979 hours/ns, 0.424 timesteps/s
76.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1569.3     | 1569.3     | 1569.3     |   0.0 | 66.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29117    | 0.29117    | 0.29117    |   0.0 |  0.01
Output  | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 |   0.0 |  0.00
Modify  | 788.24     | 788.24     | 788.24     |   0.0 | 33.43
Other   |            | 0.06739    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    29621 ave 29621 max 29621 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    6.49126e+06 ave 6.49126e+06 max 6.49126e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 6491261
Ave neighs/atom = 811.408
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 = 283.807522229527, Press = -1600.33427110254
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -1576532.7   -68364.928   -1583245.6   -68656.029    281.54124    281.54124    47413.059    47413.059   -8725.4664   -8841.0788 
    6000   -1576437.9   -68360.817   -1583189.8   -68653.606    283.17539    283.17539    47420.733    47420.733    -21087.76   -21367.173 
Loop time of 2365.22 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.037 ns/day, 657.005 hours/ns, 0.423 timesteps/s
76.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1564.3     | 1564.3     | 1564.3     |   0.0 | 66.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.33161    | 0.33161    | 0.33161    |   0.0 |  0.01
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 800.54     | 800.54     | 800.54     |   0.0 | 33.85
Other   |            | 0.06208    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    29621 ave 29621 max 29621 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    6.4907e+06 ave 6.4907e+06 max 6.4907e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 6490702
Ave neighs/atom = 811.338
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 = 284.694451005967, Press = 250.484489416587
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -1576437.9   -68360.817   -1583189.8   -68653.606    283.17539    283.17539    47420.733    47420.733    -21087.76   -21367.173 
    7000     -1576309   -68355.228     -1583086   -68649.105    284.22679    284.22679     47406.98     47406.98    10827.034    10970.492 
Loop time of 2335.98 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.037 ns/day, 648.884 hours/ns, 0.428 timesteps/s
77.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1547.3     | 1547.3     | 1547.3     |   0.0 | 66.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34716    | 0.34716    | 0.34716    |   0.0 |  0.01
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 788.25     | 788.25     | 788.25     |   0.0 | 33.74
Other   |            | 0.08038    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    29621 ave 29621 max 29621 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    6.48981e+06 ave 6.48981e+06 max 6.48981e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 6489810
Ave neighs/atom = 811.226
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 = 285.208221880058, Press = 177.55667145781
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000     -1576309   -68355.228     -1583086   -68649.105    284.22679    284.22679     47406.98     47406.98    10827.034    10970.492 
    8000   -1576392.3   -68358.838   -1583233.5   -68655.502    286.92215    286.92215    47412.991    47412.991   -2215.2828   -2244.6353 
Loop time of 3175.64 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.027 ns/day, 882.121 hours/ns, 0.315 timesteps/s
58.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2110.7     | 2110.7     | 2110.7     |   0.0 | 66.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.52299    | 0.52299    | 0.52299    |   0.0 |  0.02
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 1064.2     | 1064.2     | 1064.2     |   0.0 | 33.51
Other   |            | 0.1439     |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    29621 ave 29621 max 29621 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    6.49094e+06 ave 6.49094e+06 max 6.49094e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 6490935
Ave neighs/atom = 811.367
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 = 285.473708563794, Press = 177.462730261375
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -1576392.3   -68358.838   -1583233.5   -68655.502    286.92215    286.92215    47412.991    47412.991   -2215.2828   -2244.6353 
    9000   -1576311.7   -68355.344   -1583069.8   -68648.404    283.43681    283.43681     47412.39     47412.39    2267.6433    2297.6895 
Loop time of 3157.3 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.027 ns/day, 877.027 hours/ns, 0.317 timesteps/s
58.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2098.7     | 2098.7     | 2098.7     |   0.0 | 66.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.46361    | 0.46361    | 0.46361    |   0.0 |  0.01
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 1058.1     | 1058.1     | 1058.1     |   0.0 | 33.51
Other   |            | 0.1217     |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    29621 ave 29621 max 29621 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    6.49028e+06 ave 6.49028e+06 max 6.49028e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 6490275
Ave neighs/atom = 811.284
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 = 285.702364465518, Press = 249.513871635394
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -1576311.7   -68355.344   -1583069.8   -68648.404    283.43681    283.43681     47412.39     47412.39    2267.6433    2297.6895 
   10000   -1576360.4   -68357.458   -1583165.7    -68652.56    285.41215    285.41215    47413.862    47413.862    4036.2039    4089.6836 
Loop time of 3162.64 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.027 ns/day, 878.510 hours/ns, 0.316 timesteps/s
58.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2101       | 2101       | 2101       |   0.0 | 66.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.46938    | 0.46938    | 0.46938    |   0.0 |  0.01
Output  | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 |   0.0 |  0.00
Modify  | 1061       | 1061       | 1061       |   0.0 | 33.55
Other   |            | 0.1307     |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    29621 ave 29621 max 29621 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    6.4904e+06 ave 6.4904e+06 max 6.4904e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 6490396
Ave neighs/atom = 811.299
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 = 285.936684208059, Press = 140.338598334531
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -1576360.4   -68357.458   -1583165.7    -68652.56    285.41215    285.41215    47413.862    47413.862    4036.2039    4089.6836 
   11000   -1576309.9   -68355.267     -1583117    -68650.45    285.48956    285.48956    47411.831    47411.831   -3406.6392   -3451.7772 
Loop time of 3077.26 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.028 ns/day, 854.796 hours/ns, 0.325 timesteps/s
60.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2046.4     | 2046.4     | 2046.4     |   0.0 | 66.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.41287    | 0.41287    | 0.41287    |   0.0 |  0.01
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 1030.3     | 1030.3     | 1030.3     |   0.0 | 33.48
Other   |            | 0.08093    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    29621 ave 29621 max 29621 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    6.49041e+06 ave 6.49041e+06 max 6.49041e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 6490414
Ave neighs/atom = 811.302
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 = 286.053558055367, Press = 38.8820723256245
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -1576309.9   -68355.267     -1583117    -68650.45    285.48956    285.48956    47411.831    47411.831   -3406.6392   -3451.7772 
   12000   -1576318.1   -68355.623   -1583206.9    -68654.35    288.91823    288.91823    47417.036    47417.036    -19988.26   -20253.105 
Loop time of 2776.3 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.031 ns/day, 771.196 hours/ns, 0.360 timesteps/s
66.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1842.8     | 1842.8     | 1842.8     |   0.0 | 66.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.41521    | 0.41521    | 0.41521    |   0.0 |  0.01
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 932.98     | 932.98     | 932.98     |   0.0 | 33.61
Other   |            | 0.08054    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    29621 ave 29621 max 29621 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    6.491e+06 ave 6.491e+06 max 6.491e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 6490997
Ave neighs/atom = 811.375
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 = 286.179976570007, Press = 71.8109865867798
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -1576318.1   -68355.623   -1583206.9    -68654.35    288.91823    288.91823    47417.036    47417.036    -19988.26   -20253.105 
   13000   -1576274.8   -68353.743   -1583192.4   -68653.719     290.1258     290.1258    47410.359    47410.359   -17114.914   -17341.686 
Loop time of 2610.83 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.033 ns/day, 725.230 hours/ns, 0.383 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    | 1736.5     | 1736.5     | 1736.5     |   0.0 | 66.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.39463    | 0.39463    | 0.39463    |   0.0 |  0.02
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 873.8      | 873.8      | 873.8      |   0.0 | 33.47
Other   |            | 0.0944     |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    29621 ave 29621 max 29621 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    6.48941e+06 ave 6.48941e+06 max 6.48941e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 6489413
Ave neighs/atom = 811.177
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 = 286.275612109538, Press = 138.754676795423
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -1576274.8   -68353.743   -1583192.4   -68653.719     290.1258     290.1258    47410.359    47410.359   -17114.914   -17341.686 
   14000   -1576282.3   -68354.069   -1583251.2    -68656.27    292.27763    292.27763    47414.681    47414.681   -22345.257   -22641.332 
Loop time of 2592.82 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.033 ns/day, 720.228 hours/ns, 0.386 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    | 1723.3     | 1723.3     | 1723.3     |   0.0 | 66.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.44761    | 0.44761    | 0.44761    |   0.0 |  0.02
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 869.01     | 869.01     | 869.01     |   0.0 | 33.52
Other   |            | 0.08009    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    29621 ave 29621 max 29621 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    6.4906e+06 ave 6.4906e+06 max 6.4906e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 6490605
Ave neighs/atom = 811.326
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 = 286.362762069832, Press = 118.293942313834
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -1576282.3   -68354.069   -1583251.2    -68656.27    292.27763    292.27763    47414.681    47414.681   -22345.257   -22641.332 
   15000   -1576396.6   -68359.025   -1583242.6   -68655.896    287.12228    287.12228    47410.213    47410.213    238.67062      241.833 
Loop time of 2593.67 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.033 ns/day, 720.463 hours/ns, 0.386 timesteps/s
71.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1729.3     | 1729.3     | 1729.3     |   0.0 | 66.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.38397    | 0.38397    | 0.38397    |   0.0 |  0.01
Output  | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 |   0.0 |  0.00
Modify  | 863.85     | 863.85     | 863.85     |   0.0 | 33.31
Other   |            | 0.11       |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    29621 ave 29621 max 29621 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    6.48992e+06 ave 6.48992e+06 max 6.48992e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 6489925
Ave neighs/atom = 811.241
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 = 286.506786475895, Press = 186.870217232939
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -1576396.6   -68359.025   -1583242.6   -68655.896    287.12228    287.12228    47410.213    47410.213    238.67062    241.83301 
   16000   -1576415.1   -68359.826     -1583199   -68654.004    284.51804    284.51804    47414.262    47414.262    8578.4688    8692.1335 
Loop time of 2577 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.034 ns/day, 715.832 hours/ns, 0.388 timesteps/s
71.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1720.2     | 1720.2     | 1720.2     |   0.0 | 66.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.33013    | 0.33013    | 0.33013    |   0.0 |  0.01
Output  | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 |   0.0 |  0.00
Modify  | 856.39     | 856.39     | 856.39     |   0.0 | 33.23
Other   |            | 0.09179    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    29621 ave 29621 max 29621 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    6.49048e+06 ave 6.49048e+06 max 6.49048e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 6490476
Ave neighs/atom = 811.309
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 = 286.452628087064, Press = 104.812165548469
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -1576415.1   -68359.826     -1583199   -68654.004    284.51804    284.51804    47414.262    47414.262    8578.4688    8692.1335 
   17000   -1576368.4   -68357.804     -1583164    -68652.49    285.00878    285.00878    47416.298    47416.298   -20604.463   -20877.472 
Loop time of 2560.4 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.034 ns/day, 711.223 hours/ns, 0.391 timesteps/s
72.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1703       | 1703       | 1703       |   0.0 | 66.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.41712    | 0.41712    | 0.41712    |   0.0 |  0.02
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 856.93     | 856.93     | 856.93     |   0.0 | 33.47
Other   |            | 0.09827    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    29621 ave 29621 max 29621 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    6.4899e+06 ave 6.4899e+06 max 6.4899e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 6489895
Ave neighs/atom = 811.237
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 = 286.390716597756, Press = 135.980395309496
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -1576368.4   -68357.804     -1583164    -68652.49    285.00878    285.00878    47416.298    47416.298   -20604.463   -20877.472 
   18000   -1576425.1    -68360.26   -1583288.8     -68657.9    287.86686    287.86686    47413.812    47413.812    2245.6762    2275.4314 
Loop time of 3092.94 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.028 ns/day, 859.150 hours/ns, 0.323 timesteps/s
59.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2052.9     | 2052.9     | 2052.9     |   0.0 | 66.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.40876    | 0.40876    | 0.40876    |   0.0 |  0.01
Output  | 0.0035799  | 0.0035799  | 0.0035799  |   0.0 |  0.00
Modify  | 1039.6     | 1039.6     | 1039.6     |   0.0 | 33.61
Other   |            | 0.09688    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    29621 ave 29621 max 29621 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    6.4898e+06 ave 6.4898e+06 max 6.4898e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 6489798
Ave neighs/atom = 811.225
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 = 286.299766824704, Press = 116.867638400993
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -1576425.1    -68360.26   -1583288.8     -68657.9    287.86686    287.86686    47413.812    47413.812    2245.6762    2275.4314 
   19000   -1576271.4   -68353.597   -1583168.2   -68652.669    289.25097    289.25097    47415.595    47415.595    674.05009    682.98125 
Loop time of 3127.94 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.028 ns/day, 868.873 hours/ns, 0.320 timesteps/s
58.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2080.8     | 2080.8     | 2080.8     |   0.0 | 66.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.47098    | 0.47098    | 0.47098    |   0.0 |  0.02
Output  | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 |   0.0 |  0.00
Modify  | 1046.5     | 1046.5     | 1046.5     |   0.0 | 33.46
Other   |            | 0.1209     |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    29621 ave 29621 max 29621 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    6.49e+06 ave 6.49e+06 max 6.49e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 6490000
Ave neighs/atom = 811.25
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 = 286.346852226015, Press = 37.744253510724
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -1576271.4   -68353.597   -1583168.2   -68652.669    289.25097    289.25097    47415.595    47415.595    674.05009    682.98126 
   20000     -1576337   -68356.443   -1583064.8   -68648.188    282.16497    282.16497    47418.126    47418.126    23238.317    23546.224 
Loop time of 3159.02 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.027 ns/day, 877.506 hours/ns, 0.317 timesteps/s
58.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2099.5     | 2099.5     | 2099.5     |   0.0 | 66.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.39073    | 0.39073    | 0.39073    |   0.0 |  0.01
Output  | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 |   0.0 |  0.00
Modify  | 1059.1     | 1059.1     | 1059.1     |   0.0 | 33.53
Other   |            | 0.09016    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    29621 ave 29621 max 29621 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    6.49001e+06 ave 6.49001e+06 max 6.49001e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 6490013
Ave neighs/atom = 811.252
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 = 286.3883218753, Press = 99.2309937013975
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000     -1576337   -68356.443   -1583064.8   -68648.188    282.16497    282.16497    47418.126    47418.126    23238.317    23546.224 
   21000   -1576215.6   -68351.178     -1583036   -68646.938    286.04859    286.04859    47414.583    47414.583    13682.924    13864.223 
Loop time of 3148.4 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.027 ns/day, 874.556 hours/ns, 0.318 timesteps/s
58.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2088.9     | 2088.9     | 2088.9     |   0.0 | 66.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.52226    | 0.52226    | 0.52226    |   0.0 |  0.02
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 1058.8     | 1058.8     | 1058.8     |   0.0 | 33.63
Other   |            | 0.1147     |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    29621 ave 29621 max 29621 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    6.48978e+06 ave 6.48978e+06 max 6.48978e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 6489783
Ave neighs/atom = 811.223
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 = 286.449520540347, Press = 99.9826949297188
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -1576215.6   -68351.178     -1583036   -68646.938    286.04859    286.04859    47414.583    47414.583    13682.924    13864.223 
   22000     -1576304    -68355.01   -1583091.3   -68649.335    284.66033    284.66033     47410.21     47410.21    15523.975    15729.668 
Loop time of 3181.69 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.027 ns/day, 883.803 hours/ns, 0.314 timesteps/s
57.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2116.6     | 2116.6     | 2116.6     |   0.0 | 66.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.54158    | 0.54158    | 0.54158    |   0.0 |  0.02
Output  | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 |   0.0 |  0.00
Modify  | 1064.5     | 1064.5     | 1064.5     |   0.0 | 33.46
Other   |            | 0.09131    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    29621 ave 29621 max 29621 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    6.49027e+06 ave 6.49027e+06 max 6.49027e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 6490266
Ave neighs/atom = 811.283
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 = 286.517631083791, Press = 108.605083170312
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000     -1576304    -68355.01   -1583091.3   -68649.335    284.66033    284.66033     47410.21     47410.21    15523.975    15729.668 
   23000     -1576329   -68356.095     -1583146   -68651.707    285.90484    285.90484    47419.104    47419.104    -5577.495   -5651.3968 
Loop time of 3116.06 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.028 ns/day, 865.571 hours/ns, 0.321 timesteps/s
58.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2071.7     | 2071.7     | 2071.7     |   0.0 | 66.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.44318    | 0.44318    | 0.44318    |   0.0 |  0.01
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 1043.8     | 1043.8     | 1043.8     |   0.0 | 33.50
Other   |            | 0.1324     |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    29621 ave 29621 max 29621 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    6.49099e+06 ave 6.49099e+06 max 6.49099e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 6490987
Ave neighs/atom = 811.373
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 = 286.56800029573, Press = 110.602730795306
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000     -1576329   -68356.095     -1583146   -68651.707    285.90484    285.90484    47419.104    47419.104    -5577.495   -5651.3968 
   24000   -1576373.3   -68358.016   -1583186.2    -68653.45    285.73314    285.73314    47408.503    47408.503    20812.485    21088.251 
Loop time of 3122.85 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.028 ns/day, 867.459 hours/ns, 0.320 timesteps/s
58.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2072.3     | 2072.3     | 2072.3     |   0.0 | 66.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.46315    | 0.46315    | 0.46315    |   0.0 |  0.01
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 1050       | 1050       | 1050       |   0.0 | 33.62
Other   |            | 0.08298    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    29621 ave 29621 max 29621 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    6.48975e+06 ave 6.48975e+06 max 6.48975e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 6489747
Ave neighs/atom = 811.218
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 = 286.566222098602, Press = 133.317208983889
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -1576373.3   -68358.016   -1583186.2    -68653.45    285.73314    285.73314    47408.503    47408.503    20812.485    21088.251 
   25000     -1576329   -68356.093   -1583209.9    -68654.48    288.58945    288.58945     47420.71     47420.71   -8065.7411   -8172.6122 
Loop time of 3162.83 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.027 ns/day, 878.565 hours/ns, 0.316 timesteps/s
58.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2105.2     | 2105.2     | 2105.2     |   0.0 | 66.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.39244    | 0.39244    | 0.39244    |   0.0 |  0.01
Output  | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 |   0.0 |  0.00
Modify  | 1057.1     | 1057.1     | 1057.1     |   0.0 | 33.42
Other   |            | 0.1037     |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    29621 ave 29621 max 29621 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    6.4915e+06 ave 6.4915e+06 max 6.4915e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 6491496
Ave neighs/atom = 811.437
Neighbor list builds = 0
Dangerous builds = 0