# 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 = 0.00132489 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-XXXXXX3jzfdh/lmp_control safezone 2.0 mincap 100
pair_coeff * * /tmp/kim-simulator-model-parameter-file-directory-XXXXXX3jzfdh/ffield.reax.cho C
Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX3jzfdh/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 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*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 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 293.15 293.15 100               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 100               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 100               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 100               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  "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: 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   -1585018.1   -68732.888   -1592007.8   -69035.992       293.15       293.15    47392.232    47392.232    6742.5628    6831.9018 
    1000   -1575285.8   -68310.856   -1582628.4   -68629.262    307.95061    307.95061    47416.984    47416.984   -2994.8441   -3034.5258 
Loop time of 2337.56 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.037 ns/day, 649.322 hours/ns, 0.428 timesteps/s
76.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1566.4     | 1566.4     | 1566.4     |   0.0 | 67.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.33008    | 0.33008    | 0.33008    |   0.0 |  0.01
Output  | 6.485e-05  | 6.485e-05  | 6.485e-05  |   0.0 |  0.00
Modify  | 770.78     | 770.78     | 770.78     |   0.0 | 32.97
Other   |            | 0.08575    |            |       |  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   -1575285.8   -68310.856   -1582628.4   -68629.262    307.95061    307.95061    47416.984    47416.984   -2994.8441   -3034.5258 
    2000   -1575731.2    -68330.17     -1582853   -68639.004    298.69217    298.69217    47418.951    47418.951   -1633.9063   -1655.5555 
Loop time of 2341.74 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.037 ns/day, 650.483 hours/ns, 0.427 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    | 1560.4     | 1560.4     | 1560.4     |   0.0 | 66.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.3409     | 0.3409     | 0.3409     |   0.0 |  0.01
Output  | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 |   0.0 |  0.00
Modify  | 780.9      | 780.9      | 780.9      |   0.0 | 33.35
Other   |            | 0.06008    |            |       |  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:    6.49246e+06 ave 6.49246e+06 max 6.49246e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 6492457
Ave neighs/atom = 811.557
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   -1575731.2    -68330.17     -1582853   -68639.004    298.69217    298.69217    47418.951    47418.951   -1633.9062   -1655.5555 
    3000   -1575496.3   -68319.985   -1582714.3   -68632.986    302.72304    302.72304     47413.91     47413.91    15587.683     15794.22 
Loop time of 2350.25 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.037 ns/day, 652.847 hours/ns, 0.425 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    | 1561.2     | 1561.2     | 1561.2     |   0.0 | 66.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30883    | 0.30883    | 0.30883    |   0.0 |  0.01
Output  | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 |   0.0 |  0.00
Modify  | 788.67     | 788.67     | 788.67     |   0.0 | 33.56
Other   |            | 0.1002     |            |       |  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:    6.49106e+06 ave 6.49106e+06 max 6.49106e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 6491057
Ave neighs/atom = 811.382
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   -1575496.3   -68319.985   -1582714.3   -68632.986    302.72304    302.72304     47413.91     47413.91    15587.683     15794.22 
    4000   -1575414.2   -68316.427   -1582691.7   -68632.009     305.2193     305.2193    47425.575    47425.575   -11338.699   -11488.937 
Loop time of 2355.37 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.037 ns/day, 654.270 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    | 1567.4     | 1567.4     | 1567.4     |   0.0 | 66.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35485    | 0.35485    | 0.35485    |   0.0 |  0.02
Output  | 5.722e-05  | 5.722e-05  | 5.722e-05  |   0.0 |  0.00
Modify  | 787.54     | 787.54     | 787.54     |   0.0 | 33.44
Other   |            | 0.0613     |            |       |  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:    6.49174e+06 ave 6.49174e+06 max 6.49174e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 6491740
Ave neighs/atom = 811.467
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   -1575414.2   -68316.427   -1582691.7   -68632.009     305.2193     305.2193    47425.575    47425.575   -11338.699   -11488.937 
    5000   -1575160.6   -68305.428   -1582619.3   -68628.868    312.81876    312.81876    47413.442    47413.442   -1080.9159   -1095.2381 
Loop time of 2344.73 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.037 ns/day, 651.315 hours/ns, 0.426 timesteps/s
77.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1559.4     | 1559.4     | 1559.4     |   0.0 | 66.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.31533    | 0.31533    | 0.31533    |   0.0 |  0.01
Output  | 8.893e-05  | 8.893e-05  | 8.893e-05  |   0.0 |  0.00
Modify  | 784.95     | 784.95     | 784.95     |   0.0 | 33.48
Other   |            | 0.07391    |            |       |  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:    6.48963e+06 ave 6.48963e+06 max 6.48963e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 6489631
Ave neighs/atom = 811.204
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 = 308.822010208165, Press = -2400.05720860351
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   -1575160.6   -68305.428   -1582619.3   -68628.868    312.81876    312.81876    47413.442    47413.442   -1080.9159   -1095.2381 
    6000   -1575166.3   -68305.673     -1582512   -68624.215    308.08149    308.08149    47422.846    47422.846    968.83917    981.67629 
Loop time of 2346.08 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.037 ns/day, 651.688 hours/ns, 0.426 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    | 1562.2     | 1562.2     | 1562.2     |   0.0 | 66.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.31828    | 0.31828    | 0.31828    |   0.0 |  0.01
Output  | 6.485e-05  | 6.485e-05  | 6.485e-05  |   0.0 |  0.00
Modify  | 783.51     | 783.51     | 783.51     |   0.0 | 33.40
Other   |            | 0.06691    |            |       |  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:    6.49086e+06 ave 6.49086e+06 max 6.49086e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 6490860
Ave neighs/atom = 811.357
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 = 308.86900298987, Press = 146.049544913811
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   -1575166.3   -68305.673     -1582512   -68624.215    308.08149    308.08149    47422.846    47422.846    968.83918     981.6763 
    7000   -1575061.8   -68301.143   -1582390.4   -68618.941    307.36167    307.36167    47419.214    47419.214    9346.3741    9470.2136 
Loop time of 2336.67 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.037 ns/day, 649.076 hours/ns, 0.428 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    | 1555       | 1555       | 1555       |   0.0 | 66.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30213    | 0.30213    | 0.30213    |   0.0 |  0.01
Output  | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 |   0.0 |  0.00
Modify  | 781.27     | 781.27     | 781.27     |   0.0 | 33.44
Other   |            | 0.07414    |            |       |  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:    6.48984e+06 ave 6.48984e+06 max 6.48984e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 6489839
Ave neighs/atom = 811.23
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 = 309.097146479802, Press = 161.577428013355
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   -1575061.8   -68301.143   -1582390.4   -68618.941    307.36167    307.36167    47419.214    47419.214    9346.3741    9470.2136 
    8000   -1575130.4   -68304.116   -1582518.9   -68624.516    309.87845    309.87845    47428.718    47428.718    9613.5726    9740.9524 
Loop time of 3135.97 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.028 ns/day, 871.101 hours/ns, 0.319 timesteps/s
59.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2089.2     | 2089.2     | 2089.2     |   0.0 | 66.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.43094    | 0.43094    | 0.43094    |   0.0 |  0.01
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 1046.3     | 1046.3     | 1046.3     |   0.0 | 33.36
Other   |            | 0.07977    |            |       |  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:    6.49017e+06 ave 6.49017e+06 max 6.49017e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 6490168
Ave neighs/atom = 811.271
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 = 309.381181940319, Press = 56.105409022114
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   -1575130.4   -68304.116   -1582518.9   -68624.516    309.87845    309.87845    47428.718    47428.718    9613.5726    9740.9524 
    9000   -1575122.8   -68303.787   -1582426.1   -68620.489    306.30314    306.30314    47429.628    47429.628   -24586.206   -24911.973 
Loop time of 3172.35 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.027 ns/day, 881.208 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    | 2110.3     | 2110.3     | 2110.3     |   0.0 | 66.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.47287    | 0.47287    | 0.47287    |   0.0 |  0.01
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 1061.4     | 1061.4     | 1061.4     |   0.0 | 33.46
Other   |            | 0.1111     |            |       |  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:    6.48883e+06 ave 6.48883e+06 max 6.48883e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 6488830
Ave neighs/atom = 811.104
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 = 308.902475795989, Press = 195.292045367199
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   -1575122.8   -68303.787   -1582426.1   -68620.489    306.30314    306.30314    47429.628    47429.628   -24586.206   -24911.973 
   10000   -1575028.3    -68299.69   -1582422.8   -68620.346    310.12665    310.12665    47415.586    47415.586    32483.442    32913.848 
Loop time of 3182.05 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.027 ns/day, 883.902 hours/ns, 0.314 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    | 2120.4     | 2120.4     | 2120.4     |   0.0 | 66.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.4056     | 0.4056     | 0.4056     |   0.0 |  0.01
Output  | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 |   0.0 |  0.00
Modify  | 1061.1     | 1061.1     | 1061.1     |   0.0 | 33.35
Other   |            | 0.09277    |            |       |  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:    6.48884e+06 ave 6.48884e+06 max 6.48884e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 6488845
Ave neighs/atom = 811.106
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 = 309.031408888721, Press = -43.0652938773371
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   -1575028.3    -68299.69   -1582422.8   -68620.346    310.12665    310.12665    47415.586    47415.586    32483.442    32913.848 
   11000   -1575105.2   -68303.026   -1582388.1    -68618.84    305.44315    305.44315    47424.152    47424.152    15859.084    16069.217 
Loop time of 3078.93 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.028 ns/day, 855.259 hours/ns, 0.325 timesteps/s
60.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2050.5     | 2050.5     | 2050.5     |   0.0 | 66.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.46795    | 0.46795    | 0.46795    |   0.0 |  0.02
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 1027.8     | 1027.8     | 1027.8     |   0.0 | 33.38
Other   |            | 0.151      |            |       |  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:    6.49056e+06 ave 6.49056e+06 max 6.49056e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 6490555
Ave neighs/atom = 811.319
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 = 309.184865496607, Press = -50.8425245038551
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   -1575105.2   -68303.026   -1582388.1    -68618.84    305.44315    305.44315    47424.152    47424.152    15859.084    16069.217 
   12000   -1575102.7   -68302.917   -1582415.9   -68620.048    306.71712    306.71712    47426.812    47426.812    3822.9203     3873.574 
Loop time of 2818.97 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.031 ns/day, 783.048 hours/ns, 0.355 timesteps/s
65.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1875.3     | 1875.3     | 1875.3     |   0.0 | 66.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.41537    | 0.41537    | 0.41537    |   0.0 |  0.01
Output  | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 |   0.0 |  0.00
Modify  | 943.09     | 943.09     | 943.09     |   0.0 | 33.46
Other   |            | 0.1312     |            |       |  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 = 309.110844432447, Press = 83.955854221683
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   -1575102.7   -68302.917   -1582415.9   -68620.048    306.71712    306.71712    47426.812    47426.812    3822.9203     3873.574 
   13000   -1575049.9   -68300.628   -1582443.5   -68621.243    310.08673    310.08673    47416.874    47416.874   -4786.1597   -4849.5764 
Loop time of 2608.19 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.033 ns/day, 724.496 hours/ns, 0.383 timesteps/s
70.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1740.2     | 1740.2     | 1740.2     |   0.0 | 66.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.40836    | 0.40836    | 0.40836    |   0.0 |  0.02
Output  | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 |   0.0 |  0.00
Modify  | 867.44     | 867.44     | 867.44     |   0.0 | 33.26
Other   |            | 0.1303     |            |       |  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:    6.48943e+06 ave 6.48943e+06 max 6.48943e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 6489434
Ave neighs/atom = 811.179
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 = 309.085725691953, Press = 57.1659567634948
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   -1575049.9   -68300.628   -1582443.5   -68621.243    310.08673    310.08673    47416.874    47416.874   -4786.1597   -4849.5764 
   14000   -1575100.3   -68302.815   -1582478.4   -68622.757    309.43625    309.43625    47424.233    47424.233    22144.613    22438.029 
Loop time of 2608.35 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.033 ns/day, 724.540 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    | 1744.1     | 1744.1     | 1744.1     |   0.0 | 66.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.39374    | 0.39374    | 0.39374    |   0.0 |  0.02
Output  | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 |   0.0 |  0.00
Modify  | 863.73     | 863.73     | 863.73     |   0.0 | 33.11
Other   |            | 0.07941    |            |       |  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:    6.49049e+06 ave 6.49049e+06 max 6.49049e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 6490487
Ave neighs/atom = 811.311
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 = 309.190518099405, Press = 76.7336046725018
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   -1575100.3   -68302.815   -1582478.4   -68622.757    309.43625    309.43625    47424.233    47424.233    22144.613    22438.029 
   15000   -1575167.4   -68305.725     -1582526   -68624.821    308.61818    308.61818    47421.066    47421.066    17043.193    17269.016 
Loop time of 2584.25 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.033 ns/day, 717.847 hours/ns, 0.387 timesteps/s
71.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1725.2     | 1725.2     | 1725.2     |   0.0 | 66.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.31905    | 0.31905    | 0.31905    |   0.0 |  0.01
Output  | 0.00010014 | 0.00010014 | 0.00010014 |   0.0 |  0.00
Modify  | 858.68     | 858.68     | 858.68     |   0.0 | 33.23
Other   |            | 0.06889    |            |       |  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:    6.48943e+06 ave 6.48943e+06 max 6.48943e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 6489434
Ave neighs/atom = 811.179
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 = 309.078383938862, Press = 108.76767304666
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   -1575167.4   -68305.725     -1582526   -68624.821    308.61818    308.61818    47421.066    47421.066    17043.193    17269.016 
   16000   -1575113.5   -68303.385   -1582444.3    -68621.28    307.45653    307.45653     47427.97     47427.97   -4552.7388   -4613.0626 
Loop time of 2586.13 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.033 ns/day, 718.370 hours/ns, 0.387 timesteps/s
71.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1724       | 1724       | 1724       |   0.0 | 66.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.4079     | 0.4079     | 0.4079     |   0.0 |  0.02
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 861.64     | 861.64     | 861.64     |   0.0 | 33.32
Other   |            | 0.1081     |            |       |  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:    6.49005e+06 ave 6.49005e+06 max 6.49005e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 6490048
Ave neighs/atom = 811.256
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 = 309.108046369515, Press = 121.748752590007
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   -1575113.5   -68303.385   -1582444.3    -68621.28    307.45653    307.45653     47427.97     47427.97   -4552.7388   -4613.0626 
   17000   -1575125.5   -68303.904   -1582512.6   -68624.241     309.8187     309.8187    47423.349    47423.349    28349.841    28725.476 
Loop time of 2539.4 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.034 ns/day, 705.390 hours/ns, 0.394 timesteps/s
72.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1689       | 1689       | 1689       |   0.0 | 66.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35389    | 0.35389    | 0.35389    |   0.0 |  0.01
Output  | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 |   0.0 |  0.00
Modify  | 849.96     | 849.96     | 849.96     |   0.0 | 33.47
Other   |            | 0.1009     |            |       |  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:    6.48872e+06 ave 6.48872e+06 max 6.48872e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 6488715
Ave neighs/atom = 811.089
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 = 309.16768810767, Press = 47.5285776623395
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   -1575125.5   -68303.904   -1582512.6   -68624.241     309.8187     309.8187    47423.349    47423.349    28349.841    28725.476 
   18000   -1575093.1   -68302.501   -1582467.5   -68622.284    309.28226    309.28226    47430.049    47430.049   -12080.744   -12240.814 
Loop time of 3112.45 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.028 ns/day, 864.570 hours/ns, 0.321 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    | 2074.1     | 2074.1     | 2074.1     |   0.0 | 66.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.44183    | 0.44183    | 0.44183    |   0.0 |  0.01
Output  | 0.0052772  | 0.0052772  | 0.0052772  |   0.0 |  0.00
Modify  | 1037.8     | 1037.8     | 1037.8     |   0.0 | 33.34
Other   |            | 0.1071     |            |       |  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:    6.48951e+06 ave 6.48951e+06 max 6.48951e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 6489508
Ave neighs/atom = 811.188
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 = 309.086133032348, Press = 90.5334908109681
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   -1575093.1   -68302.501   -1582467.5   -68622.284    309.28226    309.28226    47430.049    47430.049   -12080.744   -12240.814 
   19000   -1575061.9   -68301.148   -1582406.4   -68619.636    308.03036    308.03036    47416.888    47416.888   -4047.8251   -4101.4588 
Loop time of 3154.39 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.027 ns/day, 876.220 hours/ns, 0.317 timesteps/s
58.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2102.4     | 2102.4     | 2102.4     |   0.0 | 66.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.46696    | 0.46696    | 0.46696    |   0.0 |  0.01
Output  | 5.579e-05  | 5.579e-05  | 5.579e-05  |   0.0 |  0.00
Modify  | 1051.4     | 1051.4     | 1051.4     |   0.0 | 33.33
Other   |            | 0.1071     |            |       |  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:    6.48868e+06 ave 6.48868e+06 max 6.48868e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 6488679
Ave neighs/atom = 811.085
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 = 309.072800656062, Press = 92.2051577009755
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   -1575061.9   -68301.148   -1582406.4   -68619.636    308.03036    308.03036    47416.888    47416.888   -4047.8251   -4101.4588 
   20000   -1575039.3   -68300.168   -1582380.6   -68618.516    307.89483    307.89483    47425.966    47425.966   -21769.005   -22057.444 
Loop time of 3110.55 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.028 ns/day, 864.041 hours/ns, 0.321 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    | 2071.3     | 2071.3     | 2071.3     |   0.0 | 66.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.49667    | 0.49667    | 0.49667    |   0.0 |  0.02
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 1038.6     | 1038.6     | 1038.6     |   0.0 | 33.39
Other   |            | 0.1317     |            |       |  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:    6.49117e+06 ave 6.49117e+06 max 6.49117e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 6491172
Ave neighs/atom = 811.396
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 = 309.181567327173, Press = 60.1997356447119
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   -1575039.3   -68300.168   -1582380.6   -68618.516    307.89483    307.89483    47425.966    47425.966   -21769.005   -22057.444 
   21000   -1575105.2   -68303.024   -1582473.7   -68622.552    309.03552    309.03552    47430.857    47430.857   -33839.364   -34287.736 
Loop time of 3175.67 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.027 ns/day, 882.132 hours/ns, 0.315 timesteps/s
57.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2112.1     | 2112.1     | 2112.1     |   0.0 | 66.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.44007    | 0.44007    | 0.44007    |   0.0 |  0.01
Output  | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 |   0.0 |  0.00
Modify  | 1063       | 1063       | 1063       |   0.0 | 33.47
Other   |            | 0.1538     |            |       |  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:    6.48956e+06 ave 6.48956e+06 max 6.48956e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 6489562
Ave neighs/atom = 811.195
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 = 309.165428317239, Press = 39.3007503949416
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   -1575105.2   -68303.024   -1582473.7   -68622.552    309.03552    309.03552    47430.857    47430.857   -33839.364   -34287.736 
   22000   -1575187.8   -68306.608   -1582518.2   -68624.483    307.43723    307.43723        47433        47433   -6762.9934   -6852.6031 
Loop time of 3150.31 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.027 ns/day, 875.086 hours/ns, 0.317 timesteps/s
58.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2095.2     | 2095.2     | 2095.2     |   0.0 | 66.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.362      | 0.362      | 0.362      |   0.0 |  0.01
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 1054.6     | 1054.6     | 1054.6     |   0.0 | 33.48
Other   |            | 0.1161     |            |       |  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:    6.48876e+06 ave 6.48876e+06 max 6.48876e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 6488758
Ave neighs/atom = 811.095
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 = 309.124823747561, Press = 75.7773085192874
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   -1575187.8   -68306.608   -1582518.2   -68624.483    307.43723    307.43723        47433        47433   -6762.9934   -6852.6031 
   23000   -1575224.4   -68308.193   -1582556.9   -68626.162      307.528      307.528    47427.013    47427.013    3296.9919     3340.677 
Loop time of 3168.52 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.027 ns/day, 880.146 hours/ns, 0.316 timesteps/s
57.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2113.2     | 2113.2     | 2113.2     |   0.0 | 66.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.49567    | 0.49567    | 0.49567    |   0.0 |  0.02
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 1054.7     | 1054.7     | 1054.7     |   0.0 | 33.29
Other   |            | 0.09021    |            |       |  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:    6.48831e+06 ave 6.48831e+06 max 6.48831e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 6488313
Ave neighs/atom = 811.039
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 = 309.02203218628, Press = 19.1203275217886
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   -1575224.4   -68308.193   -1582556.9   -68626.162      307.528      307.528    47427.013    47427.013    3296.9919     3340.677 
   24000   -1575246.6   -68309.158   -1582568.5   -68626.664    307.07958    307.07958    47416.569    47416.569    17360.509    17590.536 
Loop time of 3099.13 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.028 ns/day, 860.868 hours/ns, 0.323 timesteps/s
59.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2068.6     | 2068.6     | 2068.6     |   0.0 | 66.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.46034    | 0.46034    | 0.46034    |   0.0 |  0.01
Output  | 5.579e-05  | 5.579e-05  | 5.579e-05  |   0.0 |  0.00
Modify  | 1029.9     | 1029.9     | 1029.9     |   0.0 | 33.23
Other   |            | 0.1036     |            |       |  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:    6.48866e+06 ave 6.48866e+06 max 6.48866e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 6488658
Ave neighs/atom = 811.082
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 = 309.002383475769, Press = -16.1538618273263
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   -1575246.6   -68309.158   -1582568.5   -68626.664    307.07958    307.07958    47416.569    47416.569    17360.509    17590.536 
   25000   -1575208.9    -68307.52   -1582587.7   -68627.499    309.47189    309.47189    47435.892    47435.892   -13638.507   -13819.217 
Loop time of 3146.28 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.027 ns/day, 873.966 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    | 2087.6     | 2087.6     | 2087.6     |   0.0 | 66.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.57234    | 0.57234    | 0.57234    |   0.0 |  0.02
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 1058       | 1058       | 1058       |   0.0 | 33.63
Other   |            | 0.1611     |            |       |  0.01

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:    6.48958e+06 ave 6.48958e+06 max 6.48958e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 6489585
Ave neighs/atom = 811.198
Neighbor list builds = 0
Dangerous builds = 0