# 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 5.430545687675476*${_u_distance}
variable latticeconst_converted equal 5.430545687675476*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.43054568767548
Lattice spacing in x,y,z = 5.4305457 5.4305457 5.4305457
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (54.305457 54.305457 54.305457)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 28.0855*${_u_mass}
variable mass_converted equal 28.0855*1

kim_interactions Si
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_LenoskySadighAlonso_2000_Si__MO_533426548156_000
pair_coeff * * Si
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 28.0855

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 160151.280490546    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160151.280490546/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160151.280490546/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 160151.280490546/(1*1*${_u_distance})
variable      V0_metal equal 160151.280490546/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 160151.280490546*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 160151.280490546 Angstroms^3

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

variable temp_converted equal 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.677 | 4.677 | 4.677 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -36530.578   -36530.578    -36854.36    -36854.36       313.15       313.15    160151.28    160151.28    2159.4321    2159.4321 
    1000   -36161.786   -36161.786   -36485.233   -36485.233    312.82654    312.82654    158487.35    158487.35    384.67539    384.67539 
Loop time of 58.0469 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.488 ns/day, 16.124 hours/ns, 17.227 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.72      | 57.72      | 57.72      |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037877   | 0.037877   | 0.037877   |   0.0 |  0.07
Output  | 5.01e-05   | 5.01e-05   | 5.01e-05   |   0.0 |  0.00
Modify  | 0.26314    | 0.26314    | 0.26314    |   0.0 |  0.45
Other   |            | 0.02616    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -36161.786   -36161.786   -36485.233   -36485.233    312.82654    312.82654    158487.35    158487.35    384.67539    384.67539 
    2000   -36198.066   -36198.066   -36520.791   -36520.791    312.12719    312.12719    158705.55    158705.55    177.52487    177.52487 
Loop time of 57.9248 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.492 ns/day, 16.090 hours/ns, 17.264 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.601     | 57.601     | 57.601     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037533   | 0.037533   | 0.037533   |   0.0 |  0.06
Output  | 4.84e-05   | 4.84e-05   | 4.84e-05   |   0.0 |  0.00
Modify  | 0.26026    | 0.26026    | 0.26026    |   0.0 |  0.45
Other   |            | 0.02555    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      388754.0 ave      388754 max      388754 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 388754
Ave neighs/atom = 48.594250
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) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -36198.066   -36198.066   -36520.791   -36520.791    312.12719    312.12719    158705.55    158705.55    177.52487    177.52487 
    3000   -36172.554   -36172.554    -36497.42    -36497.42    314.19769    314.19769    158635.86    158635.86    -564.1114    -564.1114 
Loop time of 58.6365 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.473 ns/day, 16.288 hours/ns, 17.054 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.31      | 58.31      | 58.31      |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037808   | 0.037808   | 0.037808   |   0.0 |  0.06
Output  | 4.87e-05   | 4.87e-05   | 4.87e-05   |   0.0 |  0.00
Modify  | 0.26275    | 0.26275    | 0.26275    |   0.0 |  0.45
Other   |            | 0.02604    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      385628.0 ave      385628 max      385628 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 385628
Ave neighs/atom = 48.203500
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) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -36172.554   -36172.554    -36497.42    -36497.42    314.19769    314.19769    158635.86    158635.86    -564.1114    -564.1114 
    4000   -36194.271   -36194.271   -36510.751   -36510.751    306.08782    306.08782    158617.15    158617.15    7.4093651    7.4093651 
Loop time of 59.6557 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.448 ns/day, 16.571 hours/ns, 16.763 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.326     | 59.326     | 59.326     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038042   | 0.038042   | 0.038042   |   0.0 |  0.06
Output  | 5.72e-05   | 5.72e-05   | 5.72e-05   |   0.0 |  0.00
Modify  | 0.26498    | 0.26498    | 0.26498    |   0.0 |  0.44
Other   |            | 0.02624    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6726.00 ave        6726 max        6726 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      388040.0 ave      388040 max      388040 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 388040
Ave neighs/atom = 48.505000
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) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -36194.271   -36194.271   -36510.751   -36510.751    306.08782    306.08782    158617.15    158617.15    7.4093651    7.4093651 
    5000   -36175.008   -36175.008   -36507.201   -36507.201    321.28491    321.28491    158616.86    158616.86   -21.825777   -21.825777 
Loop time of 58.1271 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.486 ns/day, 16.146 hours/ns, 17.204 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.8       | 57.8       | 57.8       |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037644   | 0.037644   | 0.037644   |   0.0 |  0.06
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.26324    | 0.26324    | 0.26324    |   0.0 |  0.45
Other   |            | 0.02573    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      387160.0 ave      387160 max      387160 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 387160
Ave neighs/atom = 48.395000
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 = 317.244507330283, Press = 208.772664843623
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -36175.008   -36175.008   -36507.201   -36507.201    321.28491    321.28491    158616.86    158616.86   -21.825777   -21.825777 
    6000       -36192       -36192    -36507.84    -36507.84    305.46883    305.46883    158527.16    158527.16    330.32482    330.32482 
Loop time of 58.2562 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.483 ns/day, 16.182 hours/ns, 17.166 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.925     | 57.925     | 57.925     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037551   | 0.037551   | 0.037551   |   0.0 |  0.06
Output  | 3.77e-05   | 3.77e-05   | 3.77e-05   |   0.0 |  0.00
Modify  | 0.26825    | 0.26825    | 0.26825    |   0.0 |  0.46
Other   |            | 0.02582    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      387654.0 ave      387654 max      387654 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 387654
Ave neighs/atom = 48.456750
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 = 313.403854649767, Press = 12.0541968470346
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000       -36192       -36192    -36507.84    -36507.84    305.46883    305.46883    158527.16    158527.16    330.32482    330.32482 
    7000   -36177.123   -36177.123    -36503.78    -36503.78    315.93028    315.93028    158523.42    158523.42    244.47348    244.47348 
Loop time of 56.6914 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.524 ns/day, 15.748 hours/ns, 17.639 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.365     | 56.365     | 56.365     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037102   | 0.037102   | 0.037102   |   0.0 |  0.07
Output  | 3.77e-05   | 3.77e-05   | 3.77e-05   |   0.0 |  0.00
Modify  | 0.26375    | 0.26375    | 0.26375    |   0.0 |  0.47
Other   |            | 0.02531    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6726.00 ave        6726 max        6726 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      387806.0 ave      387806 max      387806 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 387806
Ave neighs/atom = 48.475750
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 = 313.390291609458, Press = 8.87376886287584
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -36177.123   -36177.123    -36503.78    -36503.78    315.93028    315.93028    158523.42    158523.42    244.47348    244.47348 
    8000   -36189.552   -36189.552   -36508.644   -36508.644    308.61354    308.61354     158511.5     158511.5    500.92863    500.92863 
Loop time of 58.8693 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.468 ns/day, 16.353 hours/ns, 16.987 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.536     | 58.536     | 58.536     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03784    | 0.03784    | 0.03784    |   0.0 |  0.06
Output  | 3.68e-05   | 3.68e-05   | 3.68e-05   |   0.0 |  0.00
Modify  | 0.26972    | 0.26972    | 0.26972    |   0.0 |  0.46
Other   |            | 0.02602    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      388666.0 ave      388666 max      388666 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 388666
Ave neighs/atom = 48.583250
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 = 313.204480486712, Press = 20.5462373950101
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -36189.552   -36189.552   -36508.644   -36508.644    308.61354    308.61354     158511.5     158511.5    500.92863    500.92863 
    9000   -36178.289   -36178.289   -36503.749   -36503.749    314.77273    314.77273    158674.65    158674.65   -616.99092   -616.99092 
Loop time of 58.2937 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.482 ns/day, 16.193 hours/ns, 17.155 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.962     | 57.962     | 57.962     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037616   | 0.037616   | 0.037616   |   0.0 |  0.06
Output  | 3.75e-05   | 3.75e-05   | 3.75e-05   |   0.0 |  0.00
Modify  | 0.26782    | 0.26782    | 0.26782    |   0.0 |  0.46
Other   |            | 0.02582    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6726.00 ave        6726 max        6726 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      387722.0 ave      387722 max      387722 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 387722
Ave neighs/atom = 48.465250
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 = 313.278079849696, Press = 4.1560788627098
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -36178.289   -36178.289   -36503.749   -36503.749    314.77273    314.77273    158674.65    158674.65   -616.99092   -616.99092 
   10000   -36188.602   -36188.602   -36508.667   -36508.667    309.55457    309.55457    158645.75    158645.75   -415.31465   -415.31465 
Loop time of 57.4668 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.503 ns/day, 15.963 hours/ns, 17.401 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.137     | 57.137     | 57.137     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037455   | 0.037455   | 0.037455   |   0.0 |  0.07
Output  | 3.76e-05   | 3.76e-05   | 3.76e-05   |   0.0 |  0.00
Modify  | 0.26615    | 0.26615    | 0.26615    |   0.0 |  0.46
Other   |            | 0.0266     |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6726.00 ave        6726 max        6726 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      387786.0 ave      387786 max      387786 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 387786
Ave neighs/atom = 48.473250
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 = 313.193823702663, Press = 3.40358994117863
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -36188.602   -36188.602   -36508.667   -36508.667    309.55457    309.55457    158645.75    158645.75   -415.31465   -415.31465 
   11000    -36179.71    -36179.71   -36506.943   -36506.943    316.48847    316.48847     158563.6     158563.6    3.7759167    3.7759167 
Loop time of 57.2936 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.508 ns/day, 15.915 hours/ns, 17.454 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.965     | 56.965     | 56.965     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037361   | 0.037361   | 0.037361   |   0.0 |  0.07
Output  | 3.64e-05   | 3.64e-05   | 3.64e-05   |   0.0 |  0.00
Modify  | 0.26526    | 0.26526    | 0.26526    |   0.0 |  0.46
Other   |            | 0.02545    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6727.00 ave        6727 max        6727 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      387434.0 ave      387434 max      387434 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 387434
Ave neighs/atom = 48.429250
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 = 313.322619066541, Press = 2.71707379088935
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -36179.71    -36179.71   -36506.943   -36506.943    316.48847    316.48847     158563.6     158563.6    3.7759167    3.7759167 
   12000   -36187.813   -36187.813   -36506.329   -36506.329    308.05617    308.05617    158623.73    158623.73   -204.32133   -204.32133 
Loop time of 57.3419 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.507 ns/day, 15.928 hours/ns, 17.439 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.014     | 57.014     | 57.014     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037309   | 0.037309   | 0.037309   |   0.0 |  0.07
Output  | 4.52e-05   | 4.52e-05   | 4.52e-05   |   0.0 |  0.00
Modify  | 0.26513    | 0.26513    | 0.26513    |   0.0 |  0.46
Other   |            | 0.02544    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      388310.0 ave      388310 max      388310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 388310
Ave neighs/atom = 48.538750
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 = 313.242167877766, Press = 1.01442403714354
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -36187.813   -36187.813   -36506.329   -36506.329    308.05617    308.05617    158623.73    158623.73   -204.32133   -204.32133 
   13000   -36187.381   -36187.381    -36508.79    -36508.79    310.85463    310.85463    158597.14    158597.14    70.121786    70.121786 
Loop time of 58.4751 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.478 ns/day, 16.243 hours/ns, 17.101 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.143     | 58.143     | 58.143     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037605   | 0.037605   | 0.037605   |   0.0 |  0.06
Output  | 3.75e-05   | 3.75e-05   | 3.75e-05   |   0.0 |  0.00
Modify  | 0.26821    | 0.26821    | 0.26821    |   0.0 |  0.46
Other   |            | 0.02586    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      387888.0 ave      387888 max      387888 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 387888
Ave neighs/atom = 48.486000
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 = 313.244858186353, Press = 2.64394120585578
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -36187.381   -36187.381    -36508.79    -36508.79    310.85463    310.85463    158597.14    158597.14    70.121786    70.121786 
   14000   -36178.396   -36178.396   -36505.425   -36505.425    316.29009    316.29009    158740.12    158740.12   -627.59837   -627.59837 
Loop time of 58.6191 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.474 ns/day, 16.283 hours/ns, 17.059 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.286     | 58.286     | 58.286     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037805   | 0.037805   | 0.037805   |   0.0 |  0.06
Output  | 3.77e-05   | 3.77e-05   | 3.77e-05   |   0.0 |  0.00
Modify  | 0.26892    | 0.26892    | 0.26892    |   0.0 |  0.46
Other   |            | 0.0261     |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6726.00 ave        6726 max        6726 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      387306.0 ave      387306 max      387306 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 387306
Ave neighs/atom = 48.413250
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 = 313.237334169341, Press = 1.08161128092048
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -36178.396   -36178.396   -36505.425   -36505.425    316.29009    316.29009    158740.12    158740.12   -627.59837   -627.59837 
   15000   -36186.784   -36186.784   -36508.914   -36508.914    311.55239    311.55239    158576.16    158576.16    187.06371    187.06371 
Loop time of 58.3084 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.482 ns/day, 16.197 hours/ns, 17.150 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.976     | 57.976     | 57.976     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037795   | 0.037795   | 0.037795   |   0.0 |  0.06
Output  | 4.53e-05   | 4.53e-05   | 4.53e-05   |   0.0 |  0.00
Modify  | 0.26844    | 0.26844    | 0.26844    |   0.0 |  0.46
Other   |            | 0.02571    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      386990.0 ave      386990 max      386990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 386990
Ave neighs/atom = 48.373750
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 = 313.329071001734, Press = -2.93542274855918
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -36186.784   -36186.784   -36508.914   -36508.914    311.55239    311.55239    158576.16    158576.16    187.06371    187.06371 
   16000   -36173.701   -36173.701   -36502.625   -36502.625    318.12352    318.12352    158493.56    158493.56    626.58373    626.58373 
Loop time of 60.0761 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.438 ns/day, 16.688 hours/ns, 16.646 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.739     | 59.739     | 59.739     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038068   | 0.038068   | 0.038068   |   0.0 |  0.06
Output  | 3.64e-05   | 3.64e-05   | 3.64e-05   |   0.0 |  0.00
Modify  | 0.27224    | 0.27224    | 0.27224    |   0.0 |  0.45
Other   |            | 0.02645    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      387492.0 ave      387492 max      387492 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 387492
Ave neighs/atom = 48.436500
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 = 313.380831333907, Press = -0.491698752321814
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -36173.701   -36173.701   -36502.625   -36502.625    318.12352    318.12352    158493.56    158493.56    626.58373    626.58373 
   17000   -36187.408   -36187.408   -36509.598   -36509.598    311.60995    311.60995    158563.92    158563.92    239.50178    239.50178 
Loop time of 60.0439 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.439 ns/day, 16.679 hours/ns, 16.654 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.707     | 59.707     | 59.707     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038193   | 0.038193   | 0.038193   |   0.0 |  0.06
Output  | 3.73e-05   | 3.73e-05   | 3.73e-05   |   0.0 |  0.00
Modify  | 0.27244    | 0.27244    | 0.27244    |   0.0 |  0.45
Other   |            | 0.02643    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      387792.0 ave      387792 max      387792 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 387792
Ave neighs/atom = 48.474000
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 = 313.428578885747, Press = -0.0942430825428103
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -36187.408   -36187.408   -36509.598   -36509.598    311.60995    311.60995    158563.92    158563.92    239.50178    239.50178 
   18000   -36181.281   -36181.281   -36506.706   -36506.706    314.73899    314.73899     158419.3     158419.3     857.9996     857.9996 
Loop time of 58.4602 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.478 ns/day, 16.239 hours/ns, 17.106 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.128     | 58.128     | 58.128     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037671   | 0.037671   | 0.037671   |   0.0 |  0.06
Output  | 6.11e-05   | 6.11e-05   | 6.11e-05   |   0.0 |  0.00
Modify  | 0.26875    | 0.26875    | 0.26875    |   0.0 |  0.46
Other   |            | 0.02609    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6728.00 ave        6728 max        6728 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      387552.0 ave      387552 max      387552 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 387552
Ave neighs/atom = 48.444000
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 = 313.481181628038, Press = -0.204766871932131
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -36181.281   -36181.281   -36506.706   -36506.706    314.73899    314.73899     158419.3     158419.3     857.9996     857.9996 
   19000   -36189.977   -36189.977   -36510.665   -36510.665    310.15719    310.15719    158430.03    158430.03    901.75865    901.75865 
Loop time of 57.8269 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.494 ns/day, 16.063 hours/ns, 17.293 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.497     | 57.497     | 57.497     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037567   | 0.037567   | 0.037567   |   0.0 |  0.06
Output  | 3.78e-05   | 3.78e-05   | 3.78e-05   |   0.0 |  0.00
Modify  | 0.2666     | 0.2666     | 0.2666     |   0.0 |  0.46
Other   |            | 0.02564    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6726.00 ave        6726 max        6726 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      388434.0 ave      388434 max      388434 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 388434
Ave neighs/atom = 48.554250
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 = 313.503520951729, Press = 0.049820917082176
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -36189.977   -36189.977   -36510.665   -36510.665    310.15719    310.15719    158430.03    158430.03    901.75865    901.75865 
   20000   -36185.132   -36185.132   -36509.756   -36509.756    313.96502    313.96502     158467.1     158467.1    682.44661    682.44661 
Loop time of 56.9433 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.517 ns/day, 15.818 hours/ns, 17.561 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.616     | 56.616     | 56.616     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037244   | 0.037244   | 0.037244   |   0.0 |  0.07
Output  | 3.74e-05   | 3.74e-05   | 3.74e-05   |   0.0 |  0.00
Modify  | 0.26487    | 0.26487    | 0.26487    |   0.0 |  0.47
Other   |            | 0.02544    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6727.00 ave        6727 max        6727 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      388066.0 ave      388066 max      388066 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 388066
Ave neighs/atom = 48.508250
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 = 313.428731970265, Press = 0.104978681136413
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -36185.132   -36185.132   -36509.756   -36509.756    313.96502    313.96502     158467.1     158467.1    682.44661    682.44661 
   21000   -36188.767   -36188.767   -36512.703   -36512.703    313.29849    313.29849    158607.64    158607.64    178.70615    178.70615 
Loop time of 58.5505 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.476 ns/day, 16.264 hours/ns, 17.079 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.218     | 58.218     | 58.218     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037626   | 0.037626   | 0.037626   |   0.0 |  0.06
Output  | 6.76e-05   | 6.76e-05   | 6.76e-05   |   0.0 |  0.00
Modify  | 0.26884    | 0.26884    | 0.26884    |   0.0 |  0.46
Other   |            | 0.02597    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6727.00 ave        6727 max        6727 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      388222.0 ave      388222 max      388222 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 388222
Ave neighs/atom = 48.527750
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 = 313.385330649403, Press = 0.521057804961233
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -36188.767   -36188.767   -36512.703   -36512.703    313.29849    313.29849    158607.64    158607.64    178.70615    178.70615 
   22000   -36178.687   -36178.687   -36507.585   -36507.585    318.09783    318.09783    158591.52    158591.52   -145.41316   -145.41316 
Loop time of 57.8248 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.494 ns/day, 16.062 hours/ns, 17.294 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.495     | 57.495     | 57.495     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037577   | 0.037577   | 0.037577   |   0.0 |  0.06
Output  | 3.73e-05   | 3.73e-05   | 3.73e-05   |   0.0 |  0.00
Modify  | 0.26687    | 0.26687    | 0.26687    |   0.0 |  0.46
Other   |            | 0.02571    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6727.00 ave        6727 max        6727 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      387304.0 ave      387304 max      387304 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 387304
Ave neighs/atom = 48.413000
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 = 313.433863071469, Press = 1.04381700998477
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -36178.687   -36178.687   -36507.585   -36507.585    318.09783    318.09783    158591.52    158591.52   -145.41316   -145.41316 
   23000   -36189.537   -36189.537   -36511.993   -36511.993    311.86761    311.86761    158540.69    158540.69    145.60078    145.60078 
Loop time of 59.8411 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.444 ns/day, 16.623 hours/ns, 16.711 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.505     | 59.505     | 59.505     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038159   | 0.038159   | 0.038159   |   0.0 |  0.06
Output  | 3.76e-05   | 3.76e-05   | 3.76e-05   |   0.0 |  0.00
Modify  | 0.27211    | 0.27211    | 0.27211    |   0.0 |  0.45
Other   |            | 0.02627    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6726.00 ave        6726 max        6726 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      388210.0 ave      388210 max      388210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 388210
Ave neighs/atom = 48.526250
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 = 313.408828911416, Press = 0.848628190704812
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -36189.537   -36189.537   -36511.993   -36511.993    311.86761    311.86761    158540.69    158540.69    145.60078    145.60078 
   24000   -36185.861   -36185.861   -36507.092   -36507.092    310.68197    310.68197    158532.39    158532.39    59.849341    59.849341 
Loop time of 54.3722 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.589 ns/day, 15.103 hours/ns, 18.392 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.054     | 54.054     | 54.054     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036265   | 0.036265   | 0.036265   |   0.0 |  0.07
Output  | 3.76e-05   | 3.76e-05   | 3.76e-05   |   0.0 |  0.00
Modify  | 0.25711    | 0.25711    | 0.25711    |   0.0 |  0.47
Other   |            | 0.02443    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6726.00 ave        6726 max        6726 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      388140.0 ave      388140 max      388140 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 388140
Ave neighs/atom = 48.517500
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 = 313.419798755036, Press = 1.08261529786807
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -36185.861   -36185.861   -36507.092   -36507.092    310.68197    310.68197    158532.39    158532.39    59.849341    59.849341 
   25000   -36183.178   -36183.178   -36508.489   -36508.489    314.62906    314.62906    158602.53    158602.53   -215.05958   -215.05958 
Loop time of 55.4905 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.557 ns/day, 15.414 hours/ns, 18.021 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.169     | 55.169     | 55.169     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036415   | 0.036415   | 0.036415   |   0.0 |  0.07
Output  | 3.69e-05   | 3.69e-05   | 3.69e-05   |   0.0 |  0.00
Modify  | 0.2603     | 0.2603     | 0.2603     |   0.0 |  0.47
Other   |            | 0.0246     |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      388330.0 ave      388330 max      388330 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 388330
Ave neighs/atom = 48.541250
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 = 313.466585917835, Press = 0.035725619815028
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -36183.178   -36183.178   -36508.489   -36508.489    314.62906    314.62906    158602.53    158602.53   -215.05958   -215.05958 
   26000   -36179.477   -36179.477   -36505.952   -36505.952    315.75469    315.75469    158634.82    158634.82   -196.76263   -196.76263 
Loop time of 55.8929 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.546 ns/day, 15.526 hours/ns, 17.891 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.571     | 55.571     | 55.571     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036538   | 0.036538   | 0.036538   |   0.0 |  0.07
Output  | 4.75e-05   | 4.75e-05   | 4.75e-05   |   0.0 |  0.00
Modify  | 0.26068    | 0.26068    | 0.26068    |   0.0 |  0.47
Other   |            | 0.02468    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6732.00 ave        6732 max        6732 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      387718.0 ave      387718 max      387718 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 387718
Ave neighs/atom = 48.464750
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 = 313.447657721947, Press = -0.260855861412859
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -36179.477   -36179.477   -36505.952   -36505.952    315.75469    315.75469    158634.82    158634.82   -196.76263   -196.76263 
   27000    -36189.69    -36189.69   -36513.639   -36513.639    313.31184    313.31184    158666.39    158666.39    -198.8061    -198.8061 
Loop time of 54.4562 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.587 ns/day, 15.127 hours/ns, 18.363 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.139     | 54.139     | 54.139     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035727   | 0.035727   | 0.035727   |   0.0 |  0.07
Output  | 3.69e-05   | 3.69e-05   | 3.69e-05   |   0.0 |  0.00
Modify  | 0.25699    | 0.25699    | 0.25699    |   0.0 |  0.47
Other   |            | 0.02402    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      387412.0 ave      387412 max      387412 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 387412
Ave neighs/atom = 48.426500
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 = 313.394009241207, Press = 2.0549952605192
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000    -36189.69    -36189.69   -36513.639   -36513.639    313.31184    313.31184    158666.39    158666.39    -198.8061    -198.8061 
   28000   -36180.339   -36180.339   -36507.419   -36507.419    316.34024    316.34024    158608.86    158608.86    -145.7331    -145.7331 
Loop time of 53.2858 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.621 ns/day, 14.802 hours/ns, 18.767 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.974     | 52.974     | 52.974     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035271   | 0.035271   | 0.035271   |   0.0 |  0.07
Output  | 3.72e-05   | 3.72e-05   | 3.72e-05   |   0.0 |  0.00
Modify  | 0.2533     | 0.2533     | 0.2533     |   0.0 |  0.48
Other   |            | 0.02363    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      386650.0 ave      386650 max      386650 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 386650
Ave neighs/atom = 48.331250
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 = 313.324614820111, Press = 0.851115370036791
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -36180.339   -36180.339   -36507.419   -36507.419    316.34024    316.34024    158608.86    158608.86    -145.7331    -145.7331 
   29000   -36184.376   -36184.376   -36506.238   -36506.238    311.29296    311.29296    158499.49    158499.49    239.19107    239.19107 
Loop time of 52.831 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.635 ns/day, 14.675 hours/ns, 18.928 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.52      | 52.52      | 52.52      |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03534    | 0.03534    | 0.03534    |   0.0 |  0.07
Output  | 3.7e-05    | 3.7e-05    | 3.7e-05    |   0.0 |  0.00
Modify  | 0.25175    | 0.25175    | 0.25175    |   0.0 |  0.48
Other   |            | 0.02343    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6729.00 ave        6729 max        6729 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      387762.0 ave      387762 max      387762 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 387762
Ave neighs/atom = 48.470250
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 = 313.301836014701, Press = 0.771449835435127
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -36184.376   -36184.376   -36506.238   -36506.238    311.29296    311.29296    158499.49    158499.49    239.19107    239.19107 
   30000   -36181.479   -36181.479   -36508.139   -36508.139    315.93334    315.93334    158600.11    158600.11    48.838878    48.838878 
Loop time of 53.8133 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.606 ns/day, 14.948 hours/ns, 18.583 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.5       | 53.5       | 53.5       |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035479   | 0.035479   | 0.035479   |   0.0 |  0.07
Output  | 3.78e-05   | 3.78e-05   | 3.78e-05   |   0.0 |  0.00
Modify  | 0.25449    | 0.25449    | 0.25449    |   0.0 |  0.47
Other   |            | 0.02366    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      388358.0 ave      388358 max      388358 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 388358
Ave neighs/atom = 48.544750
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 = 313.300394880985, Press = 0.522520672508965
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -36181.479   -36181.479   -36508.139   -36508.139    315.93334    315.93334    158600.11    158600.11    48.838878    48.838878 
   31000   -36190.076   -36190.076   -36511.097   -36511.097    310.48002    310.48002    158715.32    158715.32   -591.83952   -591.83952 
Loop time of 55.5133 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.556 ns/day, 15.420 hours/ns, 18.014 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.194     | 55.194     | 55.194     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035908   | 0.035908   | 0.035908   |   0.0 |  0.06
Output  | 3.72e-05   | 3.72e-05   | 3.72e-05   |   0.0 |  0.00
Modify  | 0.25945    | 0.25945    | 0.25945    |   0.0 |  0.47
Other   |            | 0.02437    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6727.00 ave        6727 max        6727 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      387498.0 ave      387498 max      387498 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 387498
Ave neighs/atom = 48.437250
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 = 313.298161582296, Press = 1.39321872428709
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -36190.076   -36190.076   -36511.097   -36511.097    310.48002    310.48002    158715.32    158715.32   -591.83952   -591.83952 
   32000   -36182.536   -36182.536   -36505.987   -36505.987    312.83007    312.83007    158721.56    158721.56   -987.90398   -987.90398 
Loop time of 52.9391 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.632 ns/day, 14.705 hours/ns, 18.890 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.629     | 52.629     | 52.629     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035225   | 0.035225   | 0.035225   |   0.0 |  0.07
Output  | 3.68e-05   | 3.68e-05   | 3.68e-05   |   0.0 |  0.00
Modify  | 0.25173    | 0.25173    | 0.25173    |   0.0 |  0.48
Other   |            | 0.02344    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      387070.0 ave      387070 max      387070 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 387070
Ave neighs/atom = 48.383750
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 = 313.259225975081, Press = 1.06644486745727
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -36182.536   -36182.536   -36505.987   -36505.987    312.83007    312.83007    158721.56    158721.56   -987.90398   -987.90398 
   33000   -36186.336   -36186.336   -36510.986   -36510.986    313.98914    313.98914    158583.48    158583.48    9.0292096    9.0292096 
Loop time of 52.3504 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.650 ns/day, 14.542 hours/ns, 19.102 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.043     | 52.043     | 52.043     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034893   | 0.034893   | 0.034893   |   0.0 |  0.07
Output  | 3.74e-05   | 3.74e-05   | 3.74e-05   |   0.0 |  0.00
Modify  | 0.24993    | 0.24993    | 0.24993    |   0.0 |  0.48
Other   |            | 0.02264    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6727.00 ave        6727 max        6727 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      387560.0 ave      387560 max      387560 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 387560
Ave neighs/atom = 48.445000
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 = 313.204578522356, Press = 0.805051844625402
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -36186.336   -36186.336   -36510.986   -36510.986    313.98914    313.98914    158583.48    158583.48    9.0292096    9.0292096 
   34000   -36188.418   -36188.418    -36513.13    -36513.13    314.04962    314.04962    158604.64    158604.64   -72.786317   -72.786317 
Loop time of 52.2148 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.655 ns/day, 14.504 hours/ns, 19.152 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.907     | 51.907     | 51.907     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03481    | 0.03481    | 0.03481    |   0.0 |  0.07
Output  | 3.73e-05   | 3.73e-05   | 3.73e-05   |   0.0 |  0.00
Modify  | 0.25002    | 0.25002    | 0.25002    |   0.0 |  0.48
Other   |            | 0.02268    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6726.00 ave        6726 max        6726 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      387566.0 ave      387566 max      387566 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 387566
Ave neighs/atom = 48.445750
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 = 313.203006455594, Press = 0.350399700690112
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -36188.418   -36188.418    -36513.13    -36513.13    314.04962    314.04962    158604.64    158604.64   -72.786317   -72.786317 
   35000   -36187.516   -36187.516   -36512.703   -36512.703    314.50914    314.50914    158638.81    158638.81   -218.07448   -218.07448 
Loop time of 52.2834 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.653 ns/day, 14.523 hours/ns, 19.127 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.976     | 51.976     | 51.976     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034686   | 0.034686   | 0.034686   |   0.0 |  0.07
Output  | 3.74e-05   | 3.74e-05   | 3.74e-05   |   0.0 |  0.00
Modify  | 0.2498     | 0.2498     | 0.2498     |   0.0 |  0.48
Other   |            | 0.02264    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      387358.0 ave      387358 max      387358 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 387358
Ave neighs/atom = 48.419750
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 = 313.201078399349, Press = 0.41054302641947
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -36187.516   -36187.516   -36512.703   -36512.703    314.50914    314.50914    158638.81    158638.81   -218.07448   -218.07448 
   36000   -36177.995   -36177.995   -36502.309   -36502.309      313.664      313.664    158508.21    158508.21     134.5477     134.5477 
Loop time of 52.2401 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.654 ns/day, 14.511 hours/ns, 19.142 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.934     | 51.934     | 51.934     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034698   | 0.034698   | 0.034698   |   0.0 |  0.07
Output  | 3.76e-05   | 3.76e-05   | 3.76e-05   |   0.0 |  0.00
Modify  | 0.24921    | 0.24921    | 0.24921    |   0.0 |  0.48
Other   |            | 0.02257    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      387284.0 ave      387284 max      387284 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 387284
Ave neighs/atom = 48.410500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
158581.839618882

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0