# 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 = 0.00145507 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-XXXXXXFsFqGd/lmp_control safezone 2.0 mincap 100
pair_coeff * * /tmp/kim-simulator-model-parameter-file-directory-XXXXXXFsFqGd/ffield.reax.cho C
Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXFsFqGd/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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*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 253.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 100               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 100               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 100               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 100               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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 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   -1585971.8   -68774.247   -1592007.8   -69035.992       253.15       253.15    47392.232    47392.232    5822.6309    5899.7808 
    1000   -1577652.6   -68413.493   -1584067.5   -68691.666    269.03882    269.03882    47394.313    47394.313   -21830.893   -22120.152 
Loop time of 2300.76 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.038 ns/day, 639.101 hours/ns, 0.435 timesteps/s
76.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1550.3     | 1550.3     | 1550.3     |   0.0 | 67.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26958    | 0.26958    | 0.26958    |   0.0 |  0.01
Output  | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 |   0.0 |  0.00
Modify  | 750.17     | 750.17     | 750.17     |   0.0 | 32.61
Other   |            | 0.07418    |            |       |  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   -1577652.6   -68413.493   -1584067.5   -68691.666    269.03882    269.03882    47394.313    47394.313   -21830.893   -22120.152 
    2000   -1578118.2   -68433.681     -1584194   -68697.153    254.82058    254.82058     47398.14     47398.14   -683.27677   -692.33019 
Loop time of 2331.96 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.037 ns/day, 647.766 hours/ns, 0.429 timesteps/s
76.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1556.2     | 1556.2     | 1556.2     |   0.0 | 66.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.3416     | 0.3416     | 0.3416     |   0.0 |  0.01
Output  | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 |   0.0 |  0.00
Modify  | 775.28     | 775.28     | 775.28     |   0.0 | 33.25
Other   |            | 0.09293    |            |       |  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:    6.49374e+06 ave 6.49374e+06 max 6.49374e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 6493738
Ave neighs/atom = 811.717
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   -1578118.2   -68433.681     -1584194   -68697.153    254.82058    254.82058     47398.14     47398.14   -683.27677   -692.33019 
    3000   -1578026.3   -68429.695   -1584121.1   -68693.991    255.61811    255.61811     47402.83     47402.83   -2077.8031    -2105.334 
Loop time of 2349.69 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.037 ns/day, 652.691 hours/ns, 0.426 timesteps/s
76.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1569.6     | 1569.6     | 1569.6     |   0.0 | 66.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30765    | 0.30765    | 0.30765    |   0.0 |  0.01
Output  | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 |   0.0 |  0.00
Modify  | 779.69     | 779.69     | 779.69     |   0.0 | 33.18
Other   |            | 0.06123    |            |       |  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:    6.49253e+06 ave 6.49253e+06 max 6.49253e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 6492533
Ave neighs/atom = 811.567
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   -1578026.3   -68429.695   -1584121.1   -68693.991    255.61811    255.61811     47402.83     47402.83   -2077.8031    -2105.334 
    4000   -1577886.4   -68423.628   -1584036.4   -68690.321    257.93503    257.93503    47399.014    47399.014   -17184.142   -17411.832 
Loop time of 2353.55 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.037 ns/day, 653.764 hours/ns, 0.425 timesteps/s
76.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1572.8     | 1572.8     | 1572.8     |   0.0 | 66.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.32815    | 0.32815    | 0.32815    |   0.0 |  0.01
Output  | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 |   0.0 |  0.00
Modify  | 780.36     | 780.36     | 780.36     |   0.0 | 33.16
Other   |            | 0.0736     |            |       |  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:    6.49195e+06 ave 6.49195e+06 max 6.49195e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 6491951
Ave neighs/atom = 811.494
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   -1577886.4   -68423.628   -1584036.4   -68690.321    257.93503    257.93503    47399.014    47399.014   -17184.142   -17411.832 
    5000   -1577698.9     -68415.5   -1583948.6    -68686.51    262.11084    262.11084    47398.665    47398.665    11333.444    11483.612 
Loop time of 2334.24 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.037 ns/day, 648.400 hours/ns, 0.428 timesteps/s
77.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1554.9     | 1554.9     | 1554.9     |   0.0 | 66.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.33261    | 0.33261    | 0.33261    |   0.0 |  0.01
Output  | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 |   0.0 |  0.00
Modify  | 778.92     | 778.92     | 778.92     |   0.0 | 33.37
Other   |            | 0.07875    |            |       |  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:    6.49184e+06 ave 6.49184e+06 max 6.49184e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 6491844
Ave neighs/atom = 811.481
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 = 262.616372565871, Press = -1447.38616079445
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   -1577698.9     -68415.5   -1583948.6    -68686.51    262.11084    262.11084    47398.665    47398.665    11333.444    11483.612 
    6000     -1577684   -68414.852   -1583885.4   -68683.772    260.08924    260.08924    47395.999    47395.999    3729.7599    3779.1792 
Loop time of 2336.49 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.037 ns/day, 649.025 hours/ns, 0.428 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    | 1554       | 1554       | 1554       |   0.0 | 66.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35024    | 0.35024    | 0.35024    |   0.0 |  0.01
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 782.03     | 782.03     | 782.03     |   0.0 | 33.47
Other   |            | 0.07381    |            |       |  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:    6.49204e+06 ave 6.49204e+06 max 6.49204e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 6492041
Ave neighs/atom = 811.505
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 = 262.447199994387, Press = 114.690499655405
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     -1577684   -68414.852   -1583885.4   -68683.772    260.08924    260.08924    47395.999    47395.999    3729.7599    3779.1792 
    7000   -1577704.5   -68415.744   -1583904.4   -68684.595    260.02315    260.02315    47399.939    47399.939   -2367.9949   -2399.3708 
Loop time of 2338.79 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.037 ns/day, 649.663 hours/ns, 0.428 timesteps/s
76.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1559.2     | 1559.2     | 1559.2     |   0.0 | 66.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.33365    | 0.33365    | 0.33365    |   0.0 |  0.01
Output  | 4.22e-05   | 4.22e-05   | 4.22e-05   |   0.0 |  0.00
Modify  | 779.2      | 779.2      | 779.2      |   0.0 | 33.32
Other   |            | 0.07361    |            |       |  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:    6.49249e+06 ave 6.49249e+06 max 6.49249e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 6492491
Ave neighs/atom = 811.561
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 = 262.797931116711, Press = 123.691941173308
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   -1577704.5   -68415.744   -1583904.4   -68684.595    260.02315    260.02315    47399.939    47399.939   -2367.9949   -2399.3708 
    8000   -1577745.3   -68417.512   -1584019.2   -68689.574     263.1286     263.1286    47397.576    47397.576   -15490.457   -15695.705 
Loop time of 3072.04 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.028 ns/day, 853.345 hours/ns, 0.326 timesteps/s
60.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2053.5     | 2053.5     | 2053.5     |   0.0 | 66.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.44527    | 0.44527    | 0.44527    |   0.0 |  0.01
Output  | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 |   0.0 |  0.00
Modify  | 1017.9     | 1017.9     | 1017.9     |   0.0 | 33.14
Other   |            | 0.1058     |            |       |  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:    6.49137e+06 ave 6.49137e+06 max 6.49137e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 6491373
Ave neighs/atom = 811.422
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 = 262.67845559617, Press = -110.423567768232
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   -1577745.3   -68417.512   -1584019.2   -68689.574     263.1286     263.1286    47397.576    47397.576   -15490.457   -15695.705 
    9000   -1577594.7   -68410.981   -1583853.6   -68682.391    262.49811    262.49811    47399.634    47399.634    -3337.639   -3381.8627 
Loop time of 3154.17 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.027 ns/day, 876.158 hours/ns, 0.317 timesteps/s
58.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2103.4     | 2103.4     | 2103.4     |   0.0 | 66.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.40533    | 0.40533    | 0.40533    |   0.0 |  0.01
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 1050.3     | 1050.3     | 1050.3     |   0.0 | 33.30
Other   |            | 0.09304    |            |       |  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:    6.49253e+06 ave 6.49253e+06 max 6.49253e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 6492531
Ave neighs/atom = 811.566
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 = 262.676241364145, Press = -178.13885733
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   -1577594.7   -68410.981   -1583853.6   -68682.391    262.49811    262.49811    47399.634    47399.634    -3337.639   -3381.8627 
   10000   -1577624.1   -68412.255   -1583917.6   -68685.167     263.9503     263.9503    47400.023    47400.023     11526.03     11678.75 
Loop time of 3158.45 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.027 ns/day, 877.346 hours/ns, 0.317 timesteps/s
58.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2112.2     | 2112.2     | 2112.2     |   0.0 | 66.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.48573    | 0.48573    | 0.48573    |   0.0 |  0.02
Output  | 0.00013185 | 0.00013185 | 0.00013185 |   0.0 |  0.00
Modify  | 1045.7     | 1045.7     | 1045.7     |   0.0 | 33.11
Other   |            | 0.1183     |            |       |  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:    6.49197e+06 ave 6.49197e+06 max 6.49197e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 6491973
Ave neighs/atom = 811.497
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 = 263.212325584789, Press = -177.909259216979
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   -1577624.1   -68412.255   -1583917.6   -68685.167     263.9503     263.9503    47400.023    47400.023     11526.03     11678.75 
   11000     -1577636   -68412.772   -1583842.4   -68681.906    260.29672    260.29672    47398.557    47398.557   -8910.8071   -9028.8753 
Loop time of 3066.02 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.028 ns/day, 851.673 hours/ns, 0.326 timesteps/s
60.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2044.3     | 2044.3     | 2044.3     |   0.0 | 66.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.38178    | 0.38178    | 0.38178    |   0.0 |  0.01
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 1021.3     | 1021.3     | 1021.3     |   0.0 | 33.31
Other   |            | 0.1218     |            |       |  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:    6.49146e+06 ave 6.49146e+06 max 6.49146e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 6491462
Ave neighs/atom = 811.433
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 = 263.362602174111, Press = -218.353145738395
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     -1577636   -68412.772   -1583842.4   -68681.906    260.29672    260.29672    47398.557    47398.557   -8910.8071   -9028.8753 
   12000   -1577627.5   -68412.404   -1583879.2   -68683.502    262.19511    262.19511    47391.769    47391.769    8580.7611    8694.4562 
Loop time of 2779.01 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.031 ns/day, 771.947 hours/ns, 0.360 timesteps/s
66.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1855.2     | 1855.2     | 1855.2     |   0.0 | 66.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.39232    | 0.39232    | 0.39232    |   0.0 |  0.01
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 923.36     | 923.36     | 923.36     |   0.0 | 33.23
Other   |            | 0.08516    |            |       |  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:    6.49203e+06 ave 6.49203e+06 max 6.49203e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 6492033
Ave neighs/atom = 811.504
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 = 263.397601672072, Press = -64.298342402473
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   -1577627.5   -68412.404   -1583879.2   -68683.502    262.19511    262.19511    47391.769    47391.769    8580.7611    8694.4562 
   13000   -1577593.4   -68410.925     -1583894   -68684.143    264.24577    264.24577    47405.626    47405.626    14398.915    14589.701 
Loop time of 2616.44 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.033 ns/day, 726.790 hours/ns, 0.382 timesteps/s
70.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1747.4     | 1747.4     | 1747.4     |   0.0 | 66.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.39697    | 0.39697    | 0.39697    |   0.0 |  0.02
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 868.51     | 868.51     | 868.51     |   0.0 | 33.19
Other   |            | 0.1065     |            |       |  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:    6.49325e+06 ave 6.49325e+06 max 6.49325e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 6493247
Ave neighs/atom = 811.656
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 = 263.58123341638, Press = -97.0634650731891
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   -1577593.4   -68410.925     -1583894   -68684.143    264.24577    264.24577    47405.626    47405.626    14398.915    14589.701 
   14000   -1577525.2   -68407.968   -1583912.6    -68684.95    267.88687    267.88687    47402.532    47402.532    18267.336    18509.378 
Loop time of 2588.52 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.033 ns/day, 719.034 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    | 1729.6     | 1729.6     | 1729.6     |   0.0 | 66.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.38983    | 0.38983    | 0.38983    |   0.0 |  0.02
Output  | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 |   0.0 |  0.00
Modify  | 858.48     | 858.48     | 858.48     |   0.0 | 33.16
Other   |            | 0.07071    |            |       |  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:    6.49079e+06 ave 6.49079e+06 max 6.49079e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 6490788
Ave neighs/atom = 811.348
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 = 263.734489810938, Press = -108.504349150962
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   -1577525.2   -68407.968   -1583912.6    -68684.95    267.88687    267.88687    47402.532    47402.532    18267.336    18509.378 
   15000     -1577534    -68408.35   -1583879.9   -68683.532    266.14579    266.14579    47407.505    47407.505    2559.4778    2593.3908 
Loop time of 2571.04 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.034 ns/day, 714.177 hours/ns, 0.389 timesteps/s
71.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1717.4     | 1717.4     | 1717.4     |   0.0 | 66.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.3112     | 0.3112     | 0.3112     |   0.0 |  0.01
Output  | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 |   0.0 |  0.00
Modify  | 853.24     | 853.24     | 853.24     |   0.0 | 33.19
Other   |            | 0.08796    |            |       |  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:    6.49165e+06 ave 6.49165e+06 max 6.49165e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 6491651
Ave neighs/atom = 811.456
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 = 263.916620315293, Press = -128.351385602373
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     -1577534    -68408.35   -1583879.9   -68683.532    266.14579    266.14579    47407.505    47407.505    2559.4778    2593.3908 
   16000   -1577596.7   -68411.068   -1583914.5   -68685.034    264.97019    264.97019    47392.375    47392.375    19582.695    19842.166 
Loop time of 2584.3 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.033 ns/day, 717.862 hours/ns, 0.387 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    | 1723.3     | 1723.3     | 1723.3     |   0.0 | 66.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34071    | 0.34071    | 0.34071    |   0.0 |  0.01
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 860.55     | 860.55     | 860.55     |   0.0 | 33.30
Other   |            | 0.104      |            |       |  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:    6.49109e+06 ave 6.49109e+06 max 6.49109e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 6491092
Ave neighs/atom = 811.386
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 = 263.965492081192, Press = -59.3944253704354
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   -1577596.7   -68411.068   -1583914.5   -68685.034    264.97019    264.97019    47392.375    47392.375    19582.695    19842.166 
   17000   -1577517.7   -68407.641   -1583912.8    -68684.96    268.21273    268.21273    47397.893    47397.893    5015.1352    5081.5857 
Loop time of 2561.97 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.034 ns/day, 711.659 hours/ns, 0.390 timesteps/s
72.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1712.7     | 1712.7     | 1712.7     |   0.0 | 66.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.38118    | 0.38118    | 0.38118    |   0.0 |  0.01
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 848.81     | 848.81     | 848.81     |   0.0 | 33.13
Other   |            | 0.08469    |            |       |  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:    6.49299e+06 ave 6.49299e+06 max 6.49299e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 6492994
Ave neighs/atom = 811.624
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 = 264.028245402044, Press = -79.7317764165873
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   -1577517.7   -68407.641   -1583912.8    -68684.96    268.21273    268.21273    47397.893    47397.893    5015.1352    5081.5857 
   18000   -1577596.5    -68411.06   -1583881.8   -68683.613    263.60274    263.60274    47399.687    47399.687    2143.2553    2171.6534 
Loop time of 3019.9 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.029 ns/day, 838.862 hours/ns, 0.331 timesteps/s
60.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2011.9     | 2011.9     | 2011.9     |   0.0 | 66.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.46889    | 0.46889    | 0.46889    |   0.0 |  0.02
Output  | 0.0055571  | 0.0055571  | 0.0055571  |   0.0 |  0.00
Modify  | 1007.4     | 1007.4     | 1007.4     |   0.0 | 33.36
Other   |            | 0.1204     |            |       |  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:    6.49223e+06 ave 6.49223e+06 max 6.49223e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 6492229
Ave neighs/atom = 811.529
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 = 264.095250253502, Press = -23.3692923519056
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   -1577596.5    -68411.06   -1583881.8   -68683.613    263.60274    263.60274    47399.687    47399.687    2143.2553    2171.6534 
   19000   -1577522.3    -68407.84   -1583858.1   -68682.587    265.72517    265.72517    47410.538    47410.538   -2361.1185   -2392.4033 
Loop time of 3080.44 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.028 ns/day, 855.678 hours/ns, 0.325 timesteps/s
59.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2051.2     | 2051.2     | 2051.2     |   0.0 | 66.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.37403    | 0.37403    | 0.37403    |   0.0 |  0.01
Output  | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 |   0.0 |  0.00
Modify  | 1028.7     | 1028.7     | 1028.7     |   0.0 | 33.40
Other   |            | 0.1314     |            |       |  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:    6.49197e+06 ave 6.49197e+06 max 6.49197e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 6491971
Ave neighs/atom = 811.496
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 = 264.145242379829, Press = -76.2316477238779
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   -1577522.3    -68407.84   -1583858.1   -68682.587    265.72517    265.72517    47410.538    47410.538   -2361.1185   -2392.4033 
   20000   -1577559.6   -68409.458   -1583876.9   -68683.402    264.94872    264.94872    47402.733    47402.733   -11632.695   -11786.828 
Loop time of 3121.83 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.028 ns/day, 867.176 hours/ns, 0.320 timesteps/s
58.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2079.4     | 2079.4     | 2079.4     |   0.0 | 66.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.42443    | 0.42443    | 0.42443    |   0.0 |  0.01
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 1041.9     | 1041.9     | 1041.9     |   0.0 | 33.38
Other   |            | 0.1034     |            |       |  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:    6.4901e+06 ave 6.4901e+06 max 6.4901e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 6490101
Ave neighs/atom = 811.263
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 = 264.153284851394, Press = -59.0523849173023
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   -1577559.6   -68409.458   -1583876.9   -68683.402    264.94872    264.94872    47402.733    47402.733   -11632.695   -11786.828 
   21000   -1577512.3   -68407.408     -1583862   -68682.756    266.30652    266.30652    47395.597    47395.597    4123.5346    4178.1714 
Loop time of 3113.42 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.028 ns/day, 864.840 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    | 2078.7     | 2078.7     | 2078.7     |   0.0 | 66.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.44317    | 0.44317    | 0.44317    |   0.0 |  0.01
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 1034.2     | 1034.2     | 1034.2     |   0.0 | 33.22
Other   |            | 0.1035     |            |       |  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:    6.49141e+06 ave 6.49141e+06 max 6.49141e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 6491408
Ave neighs/atom = 811.426
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 = 264.193787975393, Press = -45.1847104551265
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   -1577512.3   -68407.408     -1583862   -68682.756    266.30652    266.30652    47395.597    47395.597    4123.5346    4178.1714 
   22000   -1577592.9   -68410.902   -1583882.7   -68683.656     263.7973     263.7973    47411.748    47411.748   -56609.802   -57359.882 
Loop time of 3157.18 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.027 ns/day, 876.995 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    | 2105.8     | 2105.8     | 2105.8     |   0.0 | 66.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.47121    | 0.47121    | 0.47121    |   0.0 |  0.01
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 1050.8     | 1050.8     | 1050.8     |   0.0 | 33.28
Other   |            | 0.09205    |            |       |  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:    6.49224e+06 ave 6.49224e+06 max 6.49224e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 6492243
Ave neighs/atom = 811.53
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 = 264.247669373563, Press = -48.1731575965857
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   -1577592.9   -68410.902   -1583882.7   -68683.656     263.7973     263.7973    47411.748    47411.748   -56609.802   -57359.882 
   23000   -1577564.6   -68409.675   -1583886.2   -68683.804    265.12732    265.12732    47403.269    47403.269    5193.2345    5262.0449 
Loop time of 3104.84 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.028 ns/day, 862.456 hours/ns, 0.322 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    | 2073.1     | 2073.1     | 2073.1     |   0.0 | 66.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.50521    | 0.50521    | 0.50521    |   0.0 |  0.02
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 1031.1     | 1031.1     | 1031.1     |   0.0 | 33.21
Other   |            | 0.08228    |            |       |  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:    6.49034e+06 ave 6.49034e+06 max 6.49034e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 6490341
Ave neighs/atom = 811.293
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 = 264.310239532723, Press = -5.82359156941744
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   -1577564.6   -68409.675   -1583886.2   -68683.804    265.12732    265.12732    47403.269    47403.269    5193.2345    5262.0449 
   24000   -1577532.8   -68408.298     -1583878   -68683.449    266.11589    266.11589    47397.255    47397.255    13706.471    13888.081 
Loop time of 3131.41 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.028 ns/day, 869.837 hours/ns, 0.319 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    | 2086.5     | 2086.5     | 2086.5     |   0.0 | 66.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.4962     | 0.4962     | 0.4962     |   0.0 |  0.02
Output  | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 |   0.0 |  0.00
Modify  | 1044.3     | 1044.3     | 1044.3     |   0.0 | 33.35
Other   |            | 0.1152     |            |       |  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:    6.49084e+06 ave 6.49084e+06 max 6.49084e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 6490840
Ave neighs/atom = 811.355
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 = 264.34622915319, Press = -59.6809448434693
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   -1577532.8   -68408.298     -1583878   -68683.449    266.11589    266.11589    47397.255    47397.255    13706.471    13888.081 
   25000   -1577490.6   -68406.464   -1583802.5   -68680.174    264.72195    264.72195    47404.335    47404.335   -12321.656   -12484.918 
Loop time of 3126.71 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.028 ns/day, 868.532 hours/ns, 0.320 timesteps/s
58.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2085       | 2085       | 2085       |   0.0 | 66.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.4377     | 0.4377     | 0.4377     |   0.0 |  0.01
Output  | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 |   0.0 |  0.00
Modify  | 1041.2     | 1041.2     | 1041.2     |   0.0 | 33.30
Other   |            | 0.06392    |            |       |  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:    6.49182e+06 ave 6.49182e+06 max 6.49182e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 6491818
Ave neighs/atom = 811.477
Neighbor list builds = 0
Dangerous builds = 0