# 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 3.79999965429306*${_u_distance}
variable latticeconst_converted equal 3.79999965429306*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.79999965429306
Lattice spacing in x,y,z = 3.7999997 3.7999997 3.7999997
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 (37.999997 37.999997 37.999997)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (37.999997 37.999997 37.999997)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 102.9055*${_u_mass}
variable mass_converted equal 102.9055*1

kim_interactions Rh

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

kim interactions Rh
#=== BEGIN kim interactions ==================================
variable kim_update equal 0
variable kim_periodic equal 1
pair_style adp
pair_coeff * * /tmp/kim-shared-library-parameter-file-directory-XXXXXXzIhRtw/AuRh.adp.txt Rh
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 102.9055

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 54871.9850239767    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 54871.9850239767/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 54871.9850239767/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 54871.9850239767/(1*1*${_u_distance})
variable      V0_metal equal 54871.9850239767/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 54871.9850239767*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 54871.9850239767 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Your simulation uses code contributions which should be cited:

- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6

@Article{tadmor:elliott:2011,
 author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
 title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
 journal = {{JOM}},
 year =    2011,
 volume =  63,
 number =  17,
 pages =   {17},
 doi =     {10.1007/s11837-011-0102-6}
}

- OpenKIM potential: https://openkim.org/cite/SM_066295357485_000#item-citation

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 9.3498742
  ghost atom cutoff = 9.3498742
  binsize = 4.6749371, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.171 | 8.171 | 8.171 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -22827.791   -22827.791       -23000       -23000       333.15       333.15    54871.985    54871.985    3352.1802    3352.1802 
    1000   -22640.425   -22640.425   -22818.767   -22818.767    345.01501    345.01501    55494.495    55494.495   -3044.4422   -3044.4422 
Loop time of 121.978 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.708 ns/day, 33.883 hours/ns, 8.198 timesteps/s
63.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 121.18     | 121.18     | 121.18     |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096414   | 0.096414   | 0.096414   |   0.0 |  0.08
Output  | 0.00035191 | 0.00035191 | 0.00035191 |   0.0 |  0.00
Modify  | 0.57788    | 0.57788    | 0.57788    |   0.0 |  0.47
Other   |            | 0.1219     |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        496000.0 ave      496000 max      496000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 496000
Ave neighs/atom = 124.00000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.171 | 8.171 | 8.171 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -22640.425   -22640.425   -22818.767   -22818.767    345.01501    345.01501    55494.495    55494.495   -3044.4422   -3044.4422 
    2000    -22654.41    -22654.41    -22824.97    -22824.97    329.95874    329.95874    55432.444    55432.444   -1307.3716   -1307.3716 
Loop time of 98.922 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.873 ns/day, 27.478 hours/ns, 10.109 timesteps/s
77.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 98.329     | 98.329     | 98.329     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11123    | 0.11123    | 0.11123    |   0.0 |  0.11
Output  | 0.00014743 | 0.00014743 | 0.00014743 |   0.0 |  0.00
Modify  | 0.41315    | 0.41315    | 0.41315    |   0.0 |  0.42
Other   |            | 0.06887    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        473526.0 ave      473526 max      473526 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 473526
Ave neighs/atom = 118.38150
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) = 8.171 | 8.171 | 8.171 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -22654.41    -22654.41    -22824.97    -22824.97    329.95874    329.95874    55432.444    55432.444   -1307.3716   -1307.3716 
    3000   -22650.405   -22650.405    -22829.19    -22829.19    345.87251    345.87251    55411.304    55411.304   -577.99504   -577.99504 
Loop time of 80.1381 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.078 ns/day, 22.261 hours/ns, 12.478 timesteps/s
94.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.636     | 79.636     | 79.636     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084433   | 0.084433   | 0.084433   |   0.0 |  0.11
Output  | 0.00016402 | 0.00016402 | 0.00016402 |   0.0 |  0.00
Modify  | 0.36035    | 0.36035    | 0.36035    |   0.0 |  0.45
Other   |            | 0.05711    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8199.00 ave        8199 max        8199 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        474397.0 ave      474397 max      474397 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474397
Ave neighs/atom = 118.59925
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) = 8.171 | 8.171 | 8.171 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -22650.405   -22650.405    -22829.19    -22829.19    345.87251    345.87251    55411.304    55411.304   -577.99504   -577.99504 
    4000   -22650.405   -22650.405   -22822.868   -22822.868    333.64076    333.64076     55412.55     55412.55    133.40375    133.40375 
Loop time of 78.7665 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.097 ns/day, 21.880 hours/ns, 12.696 timesteps/s
95.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.295     | 78.295     | 78.295     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0816     | 0.0816     | 0.0816     |   0.0 |  0.10
Output  | 0.00015146 | 0.00015146 | 0.00015146 |   0.0 |  0.00
Modify  | 0.33685    | 0.33685    | 0.33685    |   0.0 |  0.43
Other   |            | 0.0525     |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8199.00 ave        8199 max        8199 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        474732.0 ave      474732 max      474732 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474732
Ave neighs/atom = 118.68300
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) = 8.171 | 8.171 | 8.171 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -22650.405   -22650.405   -22822.868   -22822.868    333.64076    333.64076     55412.55     55412.55    133.40375    133.40375 
    5000    -22653.54    -22653.54   -22825.927   -22825.927    333.49539    333.49539    55444.765    55444.765   -1917.6751   -1917.6751 
Loop time of 76.2278 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.133 ns/day, 21.174 hours/ns, 13.119 timesteps/s
94.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.748     | 75.748     | 75.748     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070879   | 0.070879   | 0.070879   |   0.0 |  0.09
Output  | 0.00011343 | 0.00011343 | 0.00011343 |   0.0 |  0.00
Modify  | 0.35791    | 0.35791    | 0.35791    |   0.0 |  0.47
Other   |            | 0.05112    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        474663.0 ave      474663 max      474663 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474663
Ave neighs/atom = 118.66575
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 = 334.264098038583, Press = 575.430352444581
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.171 | 8.171 | 8.171 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    -22653.54    -22653.54   -22825.927   -22825.927    333.49539    333.49539    55444.765    55444.765   -1917.6751   -1917.6751 
    6000   -22648.116   -22648.116   -22822.098   -22822.098    336.57977    336.57977    55403.451    55403.451     722.4591     722.4591 
Loop time of 74.9509 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.153 ns/day, 20.820 hours/ns, 13.342 timesteps/s
96.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.479     | 74.479     | 74.479     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078991   | 0.078991   | 0.078991   |   0.0 |  0.11
Output  | 0.00013996 | 0.00013996 | 0.00013996 |   0.0 |  0.00
Modify  | 0.33769    | 0.33769    | 0.33769    |   0.0 |  0.45
Other   |            | 0.05456    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8196.00 ave        8196 max        8196 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        474264.0 ave      474264 max      474264 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474264
Ave neighs/atom = 118.56600
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 = 332.649914317777, Press = 31.4723743295597
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.171 | 8.171 | 8.171 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -22648.116   -22648.116   -22822.098   -22822.098    336.57977    336.57977    55403.451    55403.451     722.4591     722.4591 
    7000   -22655.109   -22655.109   -22826.726   -22826.726    332.00592    332.00592    55406.662    55406.662   -335.64155   -335.64155 
Loop time of 72.3806 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.194 ns/day, 20.106 hours/ns, 13.816 timesteps/s
97.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.953     | 71.953     | 71.953     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06751    | 0.06751    | 0.06751    |   0.0 |  0.09
Output  | 0.00012842 | 0.00012842 | 0.00012842 |   0.0 |  0.00
Modify  | 0.31143    | 0.31143    | 0.31143    |   0.0 |  0.43
Other   |            | 0.04904    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8196.00 ave        8196 max        8196 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        474664.0 ave      474664 max      474664 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474664
Ave neighs/atom = 118.66600
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 = 333.078206390127, Press = 18.2414715330005
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -22655.109   -22655.109   -22826.726   -22826.726    332.00592    332.00592    55406.662    55406.662   -335.64155   -335.64155 
    8000   -22648.865   -22648.865   -22821.601   -22821.601    334.17048    334.17048    55370.035    55370.035    2149.9911    2149.9911 
Loop time of 70.317 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.229 ns/day, 19.533 hours/ns, 14.221 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    | 69.914     | 69.914     | 69.914     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064526   | 0.064526   | 0.064526   |   0.0 |  0.09
Output  | 0.00010175 | 0.00010175 | 0.00010175 |   0.0 |  0.00
Modify  | 0.29245    | 0.29245    | 0.29245    |   0.0 |  0.42
Other   |            | 0.04587    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8201.00 ave        8201 max        8201 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        474756.0 ave      474756 max      474756 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474756
Ave neighs/atom = 118.68900
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 = 333.2924549532, Press = 7.25077226307539
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -22648.865   -22648.865   -22821.601   -22821.601    334.17048    334.17048    55370.035    55370.035    2149.9911    2149.9911 
    9000    -22651.18    -22651.18   -22819.835   -22819.835    326.27539    326.27539    55475.464    55475.464   -2563.2522   -2563.2522 
Loop time of 67.7945 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.274 ns/day, 18.832 hours/ns, 14.750 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    | 67.4       | 67.4       | 67.4       |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063463   | 0.063463   | 0.063463   |   0.0 |  0.09
Output  | 9.3351e-05 | 9.3351e-05 | 9.3351e-05 |   0.0 |  0.00
Modify  | 0.28674    | 0.28674    | 0.28674    |   0.0 |  0.42
Other   |            | 0.04375    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        475214.0 ave      475214 max      475214 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 475214
Ave neighs/atom = 118.80350
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 = 333.459972217635, Press = 5.70043236863011
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -22651.18    -22651.18   -22819.835   -22819.835    326.27539    326.27539    55475.464    55475.464   -2563.2522   -2563.2522 
   10000   -22654.545   -22654.545   -22827.859   -22827.859    335.28816    335.28816    55352.959    55352.959    2095.7288    2095.7288 
Loop time of 68.066 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.269 ns/day, 18.907 hours/ns, 14.692 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    | 67.672     | 67.672     | 67.672     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063509   | 0.063509   | 0.063509   |   0.0 |  0.09
Output  | 0.00010139 | 0.00010139 | 0.00010139 |   0.0 |  0.00
Modify  | 0.28665    | 0.28665    | 0.28665    |   0.0 |  0.42
Other   |            | 0.04376    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        473810.0 ave      473810 max      473810 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 473810
Ave neighs/atom = 118.45250
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 = 333.743659582815, Press = 14.2869696112458
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -22654.545   -22654.545   -22827.859   -22827.859    335.28816    335.28816    55352.959    55352.959    2095.7288    2095.7288 
   11000   -22647.761   -22647.761    -22822.24    -22822.24    337.54201    337.54201    55446.513    55446.513   -1438.8165   -1438.8165 
Loop time of 66.6777 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.296 ns/day, 18.522 hours/ns, 14.998 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    | 66.285     | 66.285     | 66.285     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063482   | 0.063482   | 0.063482   |   0.0 |  0.10
Output  | 9.0948e-05 | 9.0948e-05 | 9.0948e-05 |   0.0 |  0.00
Modify  | 0.28571    | 0.28571    | 0.28571    |   0.0 |  0.43
Other   |            | 0.04321    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        475378.0 ave      475378 max      475378 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 475378
Ave neighs/atom = 118.84450
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 = 333.508637321869, Press = -3.73537715886934
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -22647.761   -22647.761    -22822.24    -22822.24    337.54201    337.54201    55446.513    55446.513   -1438.8165   -1438.8165 
   12000   -22652.516   -22652.516   -22825.518   -22825.518    334.68475    334.68475     55408.24     55408.24   -126.12149   -126.12149 
Loop time of 64.5893 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.338 ns/day, 17.941 hours/ns, 15.482 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    | 64.198     | 64.198     | 64.198     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063455   | 0.063455   | 0.063455   |   0.0 |  0.10
Output  | 8.9794e-05 | 8.9794e-05 | 8.9794e-05 |   0.0 |  0.00
Modify  | 0.28415    | 0.28415    | 0.28415    |   0.0 |  0.44
Other   |            | 0.04381    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8199.00 ave        8199 max        8199 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        474276.0 ave      474276 max      474276 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474276
Ave neighs/atom = 118.56900
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 = 333.618326185735, Press = 8.90801414866208
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -22652.516   -22652.516   -22825.518   -22825.518    334.68475    334.68475     55408.24     55408.24   -126.12149   -126.12149 
   13000   -22652.823   -22652.823   -22824.008   -22824.008    331.16952    331.16952    55400.961    55400.961     345.2938     345.2938 
Loop time of 64.4319 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.341 ns/day, 17.898 hours/ns, 15.520 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    | 64.039     | 64.039     | 64.039     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063601   | 0.063601   | 0.063601   |   0.0 |  0.10
Output  | 8.9912e-05 | 8.9912e-05 | 8.9912e-05 |   0.0 |  0.00
Modify  | 0.28508    | 0.28508    | 0.28508    |   0.0 |  0.44
Other   |            | 0.0441     |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        474786.0 ave      474786 max      474786 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474786
Ave neighs/atom = 118.69650
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 = 333.567166267528, Press = 0.994852050925525
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -22652.823   -22652.823   -22824.008   -22824.008    331.16952    331.16952    55400.961    55400.961     345.2938     345.2938 
   14000   -22649.177   -22649.177   -22820.983   -22820.983    332.37039    332.37039    55439.057    55439.057   -909.67622   -909.67622 
Loop time of 64.0619 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.349 ns/day, 17.795 hours/ns, 15.610 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    | 63.671     | 63.671     | 63.671     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063315   | 0.063315   | 0.063315   |   0.0 |  0.10
Output  | 8.9521e-05 | 8.9521e-05 | 8.9521e-05 |   0.0 |  0.00
Modify  | 0.2844     | 0.2844     | 0.2844     |   0.0 |  0.44
Other   |            | 0.04336    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8199.00 ave        8199 max        8199 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        474865.0 ave      474865 max      474865 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474865
Ave neighs/atom = 118.71625
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 = 333.664187540575, Press = 3.76634253883023
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -22649.177   -22649.177   -22820.983   -22820.983    332.37039    332.37039    55439.057    55439.057   -909.67622   -909.67622 
   15000   -22651.644   -22651.644   -22825.856   -22825.856    337.02502    337.02502     55407.38     55407.38   -103.92966   -103.92966 
Loop time of 64.0623 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.349 ns/day, 17.795 hours/ns, 15.610 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    | 63.671     | 63.671     | 63.671     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063202   | 0.063202   | 0.063202   |   0.0 |  0.10
Output  | 9.0283e-05 | 9.0283e-05 | 9.0283e-05 |   0.0 |  0.00
Modify  | 0.28453    | 0.28453    | 0.28453    |   0.0 |  0.44
Other   |            | 0.04364    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8196.00 ave        8196 max        8196 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        474226.0 ave      474226 max      474226 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474226
Ave neighs/atom = 118.55650
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 = 333.604076659413, Press = 3.03568880288925
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -22651.644   -22651.644   -22825.856   -22825.856    337.02502    337.02502     55407.38     55407.38   -103.92966   -103.92966 
   16000   -22648.724   -22648.724   -22821.221   -22821.221    333.70695    333.70695    55388.232    55388.232    1467.8965    1467.8965 
Loop time of 63.6295 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.358 ns/day, 17.675 hours/ns, 15.716 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    | 63.238     | 63.238     | 63.238     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063272   | 0.063272   | 0.063272   |   0.0 |  0.10
Output  | 9.0115e-05 | 9.0115e-05 | 9.0115e-05 |   0.0 |  0.00
Modify  | 0.28439    | 0.28439    | 0.28439    |   0.0 |  0.45
Other   |            | 0.04359    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        474706.0 ave      474706 max      474706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474706
Ave neighs/atom = 118.67650
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 = 333.730283625621, Press = 1.14861613963456
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -22648.724   -22648.724   -22821.221   -22821.221    333.70695    333.70695    55388.232    55388.232    1467.8965    1467.8965 
   17000   -22651.973   -22651.973   -22824.379   -22824.379    333.53082    333.53082    55483.755    55483.755        -3441        -3441 
Loop time of 63.9531 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.351 ns/day, 17.765 hours/ns, 15.636 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    | 63.562     | 63.562     | 63.562     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063439   | 0.063439   | 0.063439   |   0.0 |  0.10
Output  | 9.1598e-05 | 9.1598e-05 | 9.1598e-05 |   0.0 |  0.00
Modify  | 0.28424    | 0.28424    | 0.28424    |   0.0 |  0.44
Other   |            | 0.04347    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        475003.0 ave      475003 max      475003 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 475003
Ave neighs/atom = 118.75075
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 = 333.734982019906, Press = 2.77997912752286
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -22651.973   -22651.973   -22824.379   -22824.379    333.53082    333.53082    55483.755    55483.755        -3441        -3441 
   18000   -22647.869   -22647.869   -22821.913   -22821.913     336.6999     336.6999    55381.009    55381.009    1546.7317    1546.7317 
Loop time of 63.9266 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.352 ns/day, 17.757 hours/ns, 15.643 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    | 63.535     | 63.535     | 63.535     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063289   | 0.063289   | 0.063289   |   0.0 |  0.10
Output  | 9.0529e-05 | 9.0529e-05 | 9.0529e-05 |   0.0 |  0.00
Modify  | 0.28433    | 0.28433    | 0.28433    |   0.0 |  0.44
Other   |            | 0.04355    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8197.00 ave        8197 max        8197 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        473719.0 ave      473719 max      473719 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 473719
Ave neighs/atom = 118.42975
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 = 333.847393951549, Press = 3.5569675604415
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -22647.869   -22647.869   -22821.913   -22821.913     336.6999     336.6999    55381.009    55381.009    1546.7317    1546.7317 
   19000   -22653.549   -22653.549   -22824.716   -22824.716    331.13429    331.13429    55413.697    55413.697   -370.47568   -370.47568 
Loop time of 64.5817 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.338 ns/day, 17.939 hours/ns, 15.484 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    | 64.19      | 64.19      | 64.19      |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063117   | 0.063117   | 0.063117   |   0.0 |  0.10
Output  | 9.1029e-05 | 9.1029e-05 | 9.1029e-05 |   0.0 |  0.00
Modify  | 0.28454    | 0.28454    | 0.28454    |   0.0 |  0.44
Other   |            | 0.04348    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        475084.0 ave      475084 max      475084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 475084
Ave neighs/atom = 118.77100
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 = 333.864050421561, Press = -0.0329163349503388
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -22653.549   -22653.549   -22824.716   -22824.716    331.13429    331.13429    55413.697    55413.697   -370.47568   -370.47568 
   20000   -22656.972   -22656.972   -22829.091   -22829.091    332.97534    332.97534    55447.036    55447.036   -2456.1411   -2456.1411 
Loop time of 64.2432 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.345 ns/day, 17.845 hours/ns, 15.566 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    | 63.852     | 63.852     | 63.852     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063289   | 0.063289   | 0.063289   |   0.0 |  0.10
Output  | 9.3135e-05 | 9.3135e-05 | 9.3135e-05 |   0.0 |  0.00
Modify  | 0.28469    | 0.28469    | 0.28469    |   0.0 |  0.44
Other   |            | 0.04293    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8196.00 ave        8196 max        8196 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        474657.0 ave      474657 max      474657 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474657
Ave neighs/atom = 118.66425
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 = 333.833617907624, Press = 3.75464974727142
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -22656.972   -22656.972   -22829.091   -22829.091    332.97534    332.97534    55447.036    55447.036   -2456.1411   -2456.1411 
   21000   -22649.533   -22649.533   -22823.993   -22823.993    337.50402    337.50402    55383.288    55383.288    1282.1891    1282.1891 
Loop time of 65.2715 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.324 ns/day, 18.131 hours/ns, 15.321 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    | 64.88      | 64.88      | 64.88      |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063007   | 0.063007   | 0.063007   |   0.0 |  0.10
Output  | 9.2045e-05 | 9.2045e-05 | 9.2045e-05 |   0.0 |  0.00
Modify  | 0.2841     | 0.2841     | 0.2841     |   0.0 |  0.44
Other   |            | 0.04389    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        474257.0 ave      474257 max      474257 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474257
Ave neighs/atom = 118.56425
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 = 333.697988020743, Press = 0.582456853389897
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -22649.533   -22649.533   -22823.993   -22823.993    337.50402    337.50402    55383.288    55383.288    1282.1891    1282.1891 
   22000   -22651.833   -22651.833   -22823.858   -22823.858    332.79323    332.79323    55434.954    55434.954   -1142.2221   -1142.2221 
Loop time of 65.4488 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.320 ns/day, 18.180 hours/ns, 15.279 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    | 65.058     | 65.058     | 65.058     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063337   | 0.063337   | 0.063337   |   0.0 |  0.10
Output  | 9.782e-05  | 9.782e-05  | 9.782e-05  |   0.0 |  0.00
Modify  | 0.28386    | 0.28386    | 0.28386    |   0.0 |  0.43
Other   |            | 0.04369    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8199.00 ave        8199 max        8199 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        475130.0 ave      475130 max      475130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 475130
Ave neighs/atom = 118.78250
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 = 333.60337656799, Press = 2.61361206014899
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -22651.833   -22651.833   -22823.858   -22823.858    332.79323    332.79323    55434.954    55434.954   -1142.2221   -1142.2221 
   23000   -22652.088   -22652.088   -22825.081   -22825.081    334.66662    334.66662    55344.739    55344.739    2918.3414    2918.3414 
Loop time of 64.9705 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.330 ns/day, 18.047 hours/ns, 15.392 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    | 64.579     | 64.579     | 64.579     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063163   | 0.063163   | 0.063163   |   0.0 |  0.10
Output  | 8.9488e-05 | 8.9488e-05 | 8.9488e-05 |   0.0 |  0.00
Modify  | 0.28406    | 0.28406    | 0.28406    |   0.0 |  0.44
Other   |            | 0.04375    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8197.00 ave        8197 max        8197 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        474347.0 ave      474347 max      474347 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474347
Ave neighs/atom = 118.58675
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 = 333.699762724952, Press = 1.32478742041179
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -22652.088   -22652.088   -22825.081   -22825.081    334.66662    334.66662    55344.739    55344.739    2918.3414    2918.3414 
   24000   -22651.158   -22651.158   -22823.269   -22823.269    332.96078    332.96078    55435.581    55435.581   -1108.1356   -1108.1356 
Loop time of 65.316 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.323 ns/day, 18.143 hours/ns, 15.310 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    | 64.925     | 64.925     | 64.925     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063072   | 0.063072   | 0.063072   |   0.0 |  0.10
Output  | 0.00011325 | 0.00011325 | 0.00011325 |   0.0 |  0.00
Modify  | 0.28416    | 0.28416    | 0.28416    |   0.0 |  0.44
Other   |            | 0.04355    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        475568.0 ave      475568 max      475568 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 475568
Ave neighs/atom = 118.89200
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 = 333.71334796638, Press = -0.340127508502382
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -22651.158   -22651.158   -22823.269   -22823.269    332.96078    332.96078    55435.581    55435.581   -1108.1356   -1108.1356 
   25000   -22651.965   -22651.965   -22825.313   -22825.313    335.35303    335.35303    55383.363    55383.363    1060.2641    1060.2641 
Loop time of 65.101 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.327 ns/day, 18.084 hours/ns, 15.361 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    | 64.71      | 64.71      | 64.71      |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063059   | 0.063059   | 0.063059   |   0.0 |  0.10
Output  | 8.9301e-05 | 8.9301e-05 | 8.9301e-05 |   0.0 |  0.00
Modify  | 0.2842     | 0.2842     | 0.2842     |   0.0 |  0.44
Other   |            | 0.04341    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8196.00 ave        8196 max        8196 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        474331.0 ave      474331 max      474331 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474331
Ave neighs/atom = 118.58275
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 = 333.722621625475, Press = 2.11463926949605
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -22651.965   -22651.965   -22825.313   -22825.313    335.35303    335.35303    55383.363    55383.363    1060.2641    1060.2641 
   26000   -22651.514   -22651.514   -22823.178   -22823.178    332.09541    332.09541    55456.245    55456.245   -2086.4933   -2086.4933 
Loop time of 65.2731 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.324 ns/day, 18.131 hours/ns, 15.320 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    | 64.882     | 64.882     | 64.882     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063284   | 0.063284   | 0.063284   |   0.0 |  0.10
Output  | 9.1083e-05 | 9.1083e-05 | 9.1083e-05 |   0.0 |  0.00
Modify  | 0.28401    | 0.28401    | 0.28401    |   0.0 |  0.44
Other   |            | 0.04363    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8197.00 ave        8197 max        8197 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        475133.0 ave      475133 max      475133 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 475133
Ave neighs/atom = 118.78325
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 = 333.727804395343, Press = -0.278005470167799
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -22651.514   -22651.514   -22823.178   -22823.178    332.09541    332.09541    55456.245    55456.245   -2086.4933   -2086.4933 
   27000   -22647.229   -22647.229   -22820.274   -22820.274    334.76743    334.76743     55398.35     55398.35    1097.8596    1097.8596 
Loop time of 65.7327 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.314 ns/day, 18.259 hours/ns, 15.213 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    | 65.341     | 65.341     | 65.341     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063173   | 0.063173   | 0.063173   |   0.0 |  0.10
Output  | 9.0296e-05 | 9.0296e-05 | 9.0296e-05 |   0.0 |  0.00
Modify  | 0.28469    | 0.28469    | 0.28469    |   0.0 |  0.43
Other   |            | 0.04347    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8196.00 ave        8196 max        8196 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        474029.0 ave      474029 max      474029 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474029
Ave neighs/atom = 118.50725
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 = 333.741216817665, Press = 3.30959288040157
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -22647.229   -22647.229   -22820.274   -22820.274    334.76743    334.76743     55398.35     55398.35    1097.8596    1097.8596 
   28000   -22653.381   -22653.381    -22826.99    -22826.99    335.85955    335.85955    55403.351    55403.351   -154.95144   -154.95144 
Loop time of 67.6723 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.277 ns/day, 18.798 hours/ns, 14.777 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    | 67.282     | 67.282     | 67.282     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063018   | 0.063018   | 0.063018   |   0.0 |  0.09
Output  | 9.0228e-05 | 9.0228e-05 | 9.0228e-05 |   0.0 |  0.00
Modify  | 0.28399    | 0.28399    | 0.28399    |   0.0 |  0.42
Other   |            | 0.04347    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8196.00 ave        8196 max        8196 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        474733.0 ave      474733 max      474733 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474733
Ave neighs/atom = 118.68325
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 = 333.801369852559, Press = -0.110778635106413
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -22653.381   -22653.381    -22826.99    -22826.99    335.85955    335.85955    55403.351    55403.351   -154.95144   -154.95144 
   29000   -22647.878   -22647.878    -22822.04    -22822.04    336.92761    336.92761    55436.834    55436.834   -1154.3669   -1154.3669 
Loop time of 65.4912 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.319 ns/day, 18.192 hours/ns, 15.269 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    | 65.1       | 65.1       | 65.1       |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063234   | 0.063234   | 0.063234   |   0.0 |  0.10
Output  | 9.0243e-05 | 9.0243e-05 | 9.0243e-05 |   0.0 |  0.00
Modify  | 0.28425    | 0.28425    | 0.28425    |   0.0 |  0.43
Other   |            | 0.04341    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8197.00 ave        8197 max        8197 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        474798.0 ave      474798 max      474798 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474798
Ave neighs/atom = 118.69950
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 = 333.829092701212, Press = 0.977889405130531
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -22647.878   -22647.878    -22822.04    -22822.04    336.92761    336.92761    55436.834    55436.834   -1154.3669   -1154.3669 
   30000   -22651.315   -22651.315   -22822.532   -22822.532    331.23085    331.23085     55377.64     55377.64    1759.2572    1759.2572 
Loop time of 64.4768 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.340 ns/day, 17.910 hours/ns, 15.509 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    | 64.086     | 64.086     | 64.086     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062816   | 0.062816   | 0.062816   |   0.0 |  0.10
Output  | 9.8863e-05 | 9.8863e-05 | 9.8863e-05 |   0.0 |  0.00
Modify  | 0.2841     | 0.2841     | 0.2841     |   0.0 |  0.44
Other   |            | 0.04363    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        474352.0 ave      474352 max      474352 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474352
Ave neighs/atom = 118.58800
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 = 333.728396664389, Press = 1.76581502987379
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -22651.315   -22651.315   -22822.532   -22822.532    331.23085    331.23085     55377.64     55377.64    1759.2572    1759.2572 
   31000   -22656.803   -22656.803   -22825.246   -22825.246    325.86355    325.86355    55373.776    55373.776    1367.6227    1367.6227 
Loop time of 63.6017 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.358 ns/day, 17.667 hours/ns, 15.723 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    | 63.212     | 63.212     | 63.212     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062932   | 0.062932   | 0.062932   |   0.0 |  0.10
Output  | 9.3563e-05 | 9.3563e-05 | 9.3563e-05 |   0.0 |  0.00
Modify  | 0.28388    | 0.28388    | 0.28388    |   0.0 |  0.45
Other   |            | 0.04327    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8199.00 ave        8199 max        8199 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        475114.0 ave      475114 max      475114 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 475114
Ave neighs/atom = 118.77850
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 = 333.671854859451, Press = -0.141269540804632
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -22656.803   -22656.803   -22825.246   -22825.246    325.86355    325.86355    55373.776    55373.776    1367.6227    1367.6227 
   32000   -22650.766   -22650.766   -22821.602   -22821.602     330.4933     330.4933    55475.255    55475.255   -2588.8617   -2588.8617 
Loop time of 63.6119 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.358 ns/day, 17.670 hours/ns, 15.720 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    | 63.222     | 63.222     | 63.222     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063122   | 0.063122   | 0.063122   |   0.0 |  0.10
Output  | 9.2781e-05 | 9.2781e-05 | 9.2781e-05 |   0.0 |  0.00
Modify  | 0.2836     | 0.2836     | 0.2836     |   0.0 |  0.45
Other   |            | 0.04346    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8197.00 ave        8197 max        8197 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        475198.0 ave      475198 max      475198 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 475198
Ave neighs/atom = 118.79950
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 = 333.639151716948, Press = -0.0584745788228436
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -22650.766   -22650.766   -22821.602   -22821.602     330.4933     330.4933    55475.255    55475.255   -2588.8617   -2588.8617 
   33000   -22650.715   -22650.715   -22822.412   -22822.412     332.1595     332.1595    55376.842    55376.842     1790.043     1790.043 
Loop time of 63.9491 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.351 ns/day, 17.764 hours/ns, 15.637 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    | 63.558     | 63.558     | 63.558     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062999   | 0.062999   | 0.062999   |   0.0 |  0.10
Output  | 8.6565e-05 | 8.6565e-05 | 8.6565e-05 |   0.0 |  0.00
Modify  | 0.28398    | 0.28398    | 0.28398    |   0.0 |  0.44
Other   |            | 0.04361    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        473794.0 ave      473794 max      473794 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 473794
Ave neighs/atom = 118.44850
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 = 333.535278790474, Press = 2.96269296873199
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -22650.715   -22650.715   -22822.412   -22822.412     332.1595     332.1595    55376.842    55376.842     1790.043     1790.043 
   34000    -22656.61    -22656.61   -22825.942   -22825.942    327.58445    327.58445    55419.889    55419.889   -747.27456   -747.27456 
Loop time of 63.6536 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.357 ns/day, 17.682 hours/ns, 15.710 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    | 63.263     | 63.263     | 63.263     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063248   | 0.063248   | 0.063248   |   0.0 |  0.10
Output  | 8.765e-05  | 8.765e-05  | 8.765e-05  |   0.0 |  0.00
Modify  | 0.28352    | 0.28352    | 0.28352    |   0.0 |  0.45
Other   |            | 0.0437     |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8200.00 ave        8200 max        8200 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        475150.0 ave      475150 max      475150 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 475150
Ave neighs/atom = 118.78750
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 = 333.506706840786, Press = 0.114907191758356
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000    -22656.61    -22656.61   -22825.942   -22825.942    327.58445    327.58445    55419.889    55419.889   -747.27456   -747.27456 
   35000   -22649.336   -22649.336    -22822.67    -22822.67    335.32613    335.32613     55402.65     55402.65    465.60997    465.60997 
Loop time of 64.3764 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.342 ns/day, 17.882 hours/ns, 15.534 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    | 63.986     | 63.986     | 63.986     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062963   | 0.062963   | 0.062963   |   0.0 |  0.10
Output  | 8.946e-05  | 8.946e-05  | 8.946e-05  |   0.0 |  0.00
Modify  | 0.2839     | 0.2839     | 0.2839     |   0.0 |  0.44
Other   |            | 0.04311    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8197.00 ave        8197 max        8197 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        474535.0 ave      474535 max      474535 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474535
Ave neighs/atom = 118.63375
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 = 333.509463923327, Press = 1.0278584025977
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -22649.336   -22649.336    -22822.67    -22822.67    335.32613    335.32613     55402.65     55402.65    465.60997    465.60997 
   36000   -22651.607   -22651.607   -22821.412   -22821.412    328.49937    328.49937    55395.797    55395.797    965.50895    965.50895 
Loop time of 63.7295 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.356 ns/day, 17.703 hours/ns, 15.691 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    | 63.34      | 63.34      | 63.34      |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062682   | 0.062682   | 0.062682   |   0.0 |  0.10
Output  | 8.951e-05  | 8.951e-05  | 8.951e-05  |   0.0 |  0.00
Modify  | 0.28348    | 0.28348    | 0.28348    |   0.0 |  0.44
Other   |            | 0.04282    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8199.00 ave        8199 max        8199 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        474775.0 ave      474775 max      474775 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474775
Ave neighs/atom = 118.69375
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 = 333.520172843359, Press = 0.102651745860677
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -22651.607   -22651.607   -22821.412   -22821.412    328.49937    328.49937    55395.797    55395.797    965.50895    965.50895 
   37000   -22654.094   -22654.094   -22825.895   -22825.895    332.36057    332.36057    55406.031    55406.031   -65.202305   -65.202305 
Loop time of 63.7305 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.356 ns/day, 17.703 hours/ns, 15.691 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    | 63.341     | 63.341     | 63.341     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062933   | 0.062933   | 0.062933   |   0.0 |  0.10
Output  | 5.9332e-05 | 5.9332e-05 | 5.9332e-05 |   0.0 |  0.00
Modify  | 0.28358    | 0.28358    | 0.28358    |   0.0 |  0.44
Other   |            | 0.04311    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8198.00 ave        8198 max        8198 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        474825.0 ave      474825 max      474825 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474825
Ave neighs/atom = 118.70625
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 = 333.514567957519, Press = 1.86390143094658
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -22654.094   -22654.094   -22825.895   -22825.895    332.36057    332.36057    55406.031    55406.031   -65.202305   -65.202305 
   38000   -22651.246   -22651.246   -22824.655   -22824.655    335.47314    335.47314    55368.231    55368.231    1920.0293    1920.0293 
Loop time of 63.5745 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.359 ns/day, 17.660 hours/ns, 15.730 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    | 63.185     | 63.185     | 63.185     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063001   | 0.063001   | 0.063001   |   0.0 |  0.10
Output  | 8.9901e-05 | 8.9901e-05 | 8.9901e-05 |   0.0 |  0.00
Modify  | 0.28336    | 0.28336    | 0.28336    |   0.0 |  0.45
Other   |            | 0.0433     |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        474702.0 ave      474702 max      474702 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474702
Ave neighs/atom = 118.67550
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 = 333.476212655469, Press = -1.24028521829168
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -22651.246   -22651.246   -22824.655   -22824.655    335.47314    335.47314    55368.231    55368.231    1920.0293    1920.0293 
   39000   -22652.328   -22652.328   -22822.203   -22822.203    328.63555    328.63555    55432.159    55432.159   -884.73424   -884.73424 
Loop time of 63.9288 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.352 ns/day, 17.758 hours/ns, 15.642 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    | 63.539     | 63.539     | 63.539     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063079   | 0.063079   | 0.063079   |   0.0 |  0.10
Output  | 8.9475e-05 | 8.9475e-05 | 8.9475e-05 |   0.0 |  0.00
Modify  | 0.28327    | 0.28327    | 0.28327    |   0.0 |  0.44
Other   |            | 0.04292    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        475369.0 ave      475369 max      475369 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 475369
Ave neighs/atom = 118.84225
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 = 333.485231241587, Press = 1.50611275791137
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -22652.328   -22652.328   -22822.203   -22822.203    328.63555    328.63555    55432.159    55432.159   -884.73424   -884.73424 
   40000    -22651.24    -22651.24   -22826.412   -22826.412    338.88322    338.88322    55393.449    55393.449    504.73936    504.73936 
Loop time of 63.7999 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.354 ns/day, 17.722 hours/ns, 15.674 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    | 63.42      | 63.42      | 63.42      |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062571   | 0.062571   | 0.062571   |   0.0 |  0.10
Output  | 7.8352e-05 | 7.8352e-05 | 7.8352e-05 |   0.0 |  0.00
Modify  | 0.2785     | 0.2785     | 0.2785     |   0.0 |  0.44
Other   |            | 0.03836    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8196.00 ave        8196 max        8196 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        474492.0 ave      474492 max      474492 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474492
Ave neighs/atom = 118.62300
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 = 333.453728966263, Press = 1.46376391355263
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   40000    -22651.24    -22651.24   -22826.412   -22826.412    338.88322    338.88322    55393.449    55393.449    504.73936    504.73936 
   41000   -22651.288   -22651.288   -22821.516   -22821.516    329.31719    329.31719    55398.649    55398.649    890.34377    890.34377 
Loop time of 64.5045 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.339 ns/day, 17.918 hours/ns, 15.503 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    | 64.127     | 64.127     | 64.127     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062404   | 0.062404   | 0.062404   |   0.0 |  0.10
Output  | 7.6928e-05 | 7.6928e-05 | 7.6928e-05 |   0.0 |  0.00
Modify  | 0.2778     | 0.2778     | 0.2778     |   0.0 |  0.43
Other   |            | 0.0376     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        475020.0 ave      475020 max      475020 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 475020
Ave neighs/atom = 118.75500
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 = 333.462537227559, Press = -0.0781981403392195
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   41000   -22651.288   -22651.288   -22821.516   -22821.516    329.31719    329.31719    55398.649    55398.649    890.34377    890.34377 
   42000   -22649.695   -22649.695     -22822.3     -22822.3     333.9153     333.9153    55452.739    55452.739   -1777.2473   -1777.2473 
Loop time of 64.1699 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.346 ns/day, 17.825 hours/ns, 15.584 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    | 63.792     | 63.792     | 63.792     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062763   | 0.062763   | 0.062763   |   0.0 |  0.10
Output  | 7.9692e-05 | 7.9692e-05 | 7.9692e-05 |   0.0 |  0.00
Modify  | 0.27775    | 0.27775    | 0.27775    |   0.0 |  0.43
Other   |            | 0.03763    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8201.00 ave        8201 max        8201 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        474831.0 ave      474831 max      474831 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474831
Ave neighs/atom = 118.70775
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 = 333.478557407896, Press = 1.33247042738426
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   42000   -22649.695   -22649.695     -22822.3     -22822.3     333.9153     333.9153    55452.739    55452.739   -1777.2473   -1777.2473 
   43000   -22656.207   -22656.207   -22823.731   -22823.731     324.0868     324.0868    55301.514    55301.514    5078.6102    5078.6102 
Loop time of 65.8823 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.311 ns/day, 18.301 hours/ns, 15.179 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    | 65.504     | 65.504     | 65.504     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062526   | 0.062526   | 0.062526   |   0.0 |  0.09
Output  | 7.5867e-05 | 7.5867e-05 | 7.5867e-05 |   0.0 |  0.00
Modify  | 0.27793    | 0.27793    | 0.27793    |   0.0 |  0.42
Other   |            | 0.03769    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8197.00 ave        8197 max        8197 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        474062.0 ave      474062 max      474062 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474062
Ave neighs/atom = 118.51550
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 = 333.455574065545, Press = 0.756655532768728
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   43000   -22656.207   -22656.207   -22823.731   -22823.731     324.0868     324.0868    55301.514    55301.514    5078.6102    5078.6102 
   44000   -22652.211   -22652.211   -22821.758   -22821.758     327.9998     327.9998    55448.917    55448.917   -1604.6359   -1604.6359 
Loop time of 65.3217 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.323 ns/day, 18.145 hours/ns, 15.309 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    | 64.944     | 64.944     | 64.944     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062448   | 0.062448   | 0.062448   |   0.0 |  0.10
Output  | 8.5263e-05 | 8.5263e-05 | 8.5263e-05 |   0.0 |  0.00
Modify  | 0.27751    | 0.27751    | 0.27751    |   0.0 |  0.42
Other   |            | 0.03764    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8199.00 ave        8199 max        8199 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        476157.0 ave      476157 max      476157 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 476157
Ave neighs/atom = 119.03925
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 = 333.430727954965, Press = 0.0780567993831774
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   44000   -22652.211   -22652.211   -22821.758   -22821.758     327.9998     327.9998    55448.917    55448.917   -1604.6359   -1604.6359 
   45000   -22654.893   -22654.893   -22825.239   -22825.239    329.54649    329.54649    55357.029    55357.029      2207.41      2207.41 
Loop time of 64.8426 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.332 ns/day, 18.012 hours/ns, 15.422 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    | 64.465     | 64.465     | 64.465     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062597   | 0.062597   | 0.062597   |   0.0 |  0.10
Output  | 7.4304e-05 | 7.4304e-05 | 7.4304e-05 |   0.0 |  0.00
Modify  | 0.2775     | 0.2775     | 0.2775     |   0.0 |  0.43
Other   |            | 0.03755    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        474125.0 ave      474125 max      474125 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474125
Ave neighs/atom = 118.53125
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 = 333.366091229246, Press = 0.889515424834416
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   45000   -22654.893   -22654.893   -22825.239   -22825.239    329.54649    329.54649    55357.029    55357.029      2207.41      2207.41 
   46000    -22654.34    -22654.34     -22825.1     -22825.1    330.34733    330.34733    55418.438    55418.438   -745.02441   -745.02441 
Loop time of 65.12 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.327 ns/day, 18.089 hours/ns, 15.356 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    | 64.743     | 64.743     | 64.743     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062217   | 0.062217   | 0.062217   |   0.0 |  0.10
Output  | 8.8958e-05 | 8.8958e-05 | 8.8958e-05 |   0.0 |  0.00
Modify  | 0.27744    | 0.27744    | 0.27744    |   0.0 |  0.43
Other   |            | 0.03762    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        475363.0 ave      475363 max      475363 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 475363
Ave neighs/atom = 118.84075
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 = 333.37785234802, Press = -0.319309565339763
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   46000    -22654.34    -22654.34     -22825.1     -22825.1    330.34733    330.34733    55418.438    55418.438   -745.02441   -745.02441 
   47000   -22646.323   -22646.323   -22821.491   -22821.491    338.87448    338.87448    55438.292    55438.292   -1027.3404   -1027.3404 
Loop time of 64.9894 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.329 ns/day, 18.053 hours/ns, 15.387 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    | 64.612     | 64.612     | 64.612     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062819   | 0.062819   | 0.062819   |   0.0 |  0.10
Output  | 7.3013e-05 | 7.3013e-05 | 7.3013e-05 |   0.0 |  0.00
Modify  | 0.27725    | 0.27725    | 0.27725    |   0.0 |  0.43
Other   |            | 0.03763    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8196.00 ave        8196 max        8196 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        474612.0 ave      474612 max      474612 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474612
Ave neighs/atom = 118.65300
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 = 333.404880832703, Press = 0.855818567220152
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   47000   -22646.323   -22646.323   -22821.491   -22821.491    338.87448    338.87448    55438.292    55438.292   -1027.3404   -1027.3404 
   48000    -22653.03    -22653.03   -22826.307   -22826.307    335.21666    335.21666    55393.013    55393.013    517.77443    517.77443 
Loop time of 65.0964 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.327 ns/day, 18.082 hours/ns, 15.362 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    | 64.719     | 64.719     | 64.719     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062254   | 0.062254   | 0.062254   |   0.0 |  0.10
Output  | 7.2899e-05 | 7.2899e-05 | 7.2899e-05 |   0.0 |  0.00
Modify  | 0.27738    | 0.27738    | 0.27738    |   0.0 |  0.43
Other   |            | 0.03753    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8197.00 ave        8197 max        8197 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        474131.0 ave      474131 max      474131 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474131
Ave neighs/atom = 118.53275
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 = 333.431580001098, Press = 0.555794516405204
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   48000    -22653.03    -22653.03   -22826.307   -22826.307    335.21666    335.21666    55393.013    55393.013    517.77443    517.77443 
   49000   -22646.303   -22646.303   -22822.855   -22822.855    341.55198    341.55198    55403.251    55403.251    415.59492    415.59492 
Loop time of 65.6236 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.317 ns/day, 18.229 hours/ns, 15.238 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    | 65.246     | 65.246     | 65.246     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062427   | 0.062427   | 0.062427   |   0.0 |  0.10
Output  | 7.3552e-05 | 7.3552e-05 | 7.3552e-05 |   0.0 |  0.00
Modify  | 0.27743    | 0.27743    | 0.27743    |   0.0 |  0.42
Other   |            | 0.03764    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        474980.0 ave      474980 max      474980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474980
Ave neighs/atom = 118.74500
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 = 333.469989845568, Press = 0.304533073675577
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   49000   -22646.303   -22646.303   -22822.855   -22822.855    341.55198    341.55198    55403.251    55403.251    415.59492    415.59492 
   50000   -22653.744   -22653.744   -22823.251   -22823.251    327.92332    327.92332    55429.723    55429.723   -963.83783   -963.83783 
Loop time of 65.4629 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.320 ns/day, 18.184 hours/ns, 15.276 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    | 65.086     | 65.086     | 65.086     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062046   | 0.062046   | 0.062046   |   0.0 |  0.09
Output  | 7.4778e-05 | 7.4778e-05 | 7.4778e-05 |   0.0 |  0.00
Modify  | 0.27753    | 0.27753    | 0.27753    |   0.0 |  0.42
Other   |            | 0.03758    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        474771.0 ave      474771 max      474771 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474771
Ave neighs/atom = 118.69275
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 = 333.480549681816, Press = 0.610916820389429
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   50000   -22653.744   -22653.744   -22823.251   -22823.251    327.92332    327.92332    55429.723    55429.723   -963.83783   -963.83783 
   51000   -22643.281   -22643.281   -22820.947   -22820.947    343.70648    343.70648    55364.965    55364.965    2495.9057    2495.9057 
Loop time of 65.3897 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.321 ns/day, 18.164 hours/ns, 15.293 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    | 65.012     | 65.012     | 65.012     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062359   | 0.062359   | 0.062359   |   0.0 |  0.10
Output  | 7.418e-05  | 7.418e-05  | 7.418e-05  |   0.0 |  0.00
Modify  | 0.27745    | 0.27745    | 0.27745    |   0.0 |  0.42
Other   |            | 0.03752    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8196.00 ave        8196 max        8196 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        474424.0 ave      474424 max      474424 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474424
Ave neighs/atom = 118.60600
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 = 333.506780658714, Press = 0.38976168379513
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   51000   -22643.281   -22643.281   -22820.947   -22820.947    343.70648    343.70648    55364.965    55364.965    2495.9057    2495.9057 
   52000   -22653.846   -22653.846   -22822.629   -22822.629    326.52237    326.52237    55487.871    55487.871   -3624.8598   -3624.8598 
Loop time of 65.4844 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.319 ns/day, 18.190 hours/ns, 15.271 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    | 65.107     | 65.107     | 65.107     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062386   | 0.062386   | 0.062386   |   0.0 |  0.10
Output  | 7.3381e-05 | 7.3381e-05 | 7.3381e-05 |   0.0 |  0.00
Modify  | 0.27741    | 0.27741    | 0.27741    |   0.0 |  0.42
Other   |            | 0.03759    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        475260.0 ave      475260 max      475260 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 475260
Ave neighs/atom = 118.81500
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 = 333.523412475779, Press = -0.285936068902014
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   52000   -22653.846   -22653.846   -22822.629   -22822.629    326.52237    326.52237    55487.871    55487.871   -3624.8598   -3624.8598 
   53000   -22645.554   -22645.554   -22821.703   -22821.703    340.77218    340.77218    55394.222    55394.222     991.2146     991.2146 
Loop time of 65.8715 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.312 ns/day, 18.298 hours/ns, 15.181 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    | 65.494     | 65.494     | 65.494     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062401   | 0.062401   | 0.062401   |   0.0 |  0.09
Output  | 9.3926e-05 | 9.3926e-05 | 9.3926e-05 |   0.0 |  0.00
Modify  | 0.27751    | 0.27751    | 0.27751    |   0.0 |  0.42
Other   |            | 0.03761    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        473620.0 ave      473620 max      473620 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 473620
Ave neighs/atom = 118.40500
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 = 333.555716604117, Press = 0.923589792052979
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   53000   -22645.554   -22645.554   -22821.703   -22821.703    340.77218    340.77218    55394.222    55394.222     991.2146     991.2146 
   54000    -22654.82    -22654.82   -22826.371   -22826.371    331.87739    331.87739    55415.923    55415.923   -665.58591   -665.58591 
Loop time of 63.5604 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.359 ns/day, 17.656 hours/ns, 15.733 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    | 63.183     | 63.183     | 63.183     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062318   | 0.062318   | 0.062318   |   0.0 |  0.10
Output  | 8.6321e-05 | 8.6321e-05 | 8.6321e-05 |   0.0 |  0.00
Modify  | 0.27726    | 0.27726    | 0.27726    |   0.0 |  0.44
Other   |            | 0.03756    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        474920.0 ave      474920 max      474920 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474920
Ave neighs/atom = 118.73000
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 = 333.561197115178, Press = -0.0696491111308517
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   54000    -22654.82    -22654.82   -22826.371   -22826.371    331.87739    331.87739    55415.923    55415.923   -665.58591   -665.58591 
   55000   -22652.033   -22652.033   -22824.891   -22824.891    334.40676    334.40676    55428.469    55428.469   -1084.2853   -1084.2853 
Loop time of 63.7897 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.354 ns/day, 17.719 hours/ns, 15.677 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    | 63.412     | 63.412     | 63.412     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062701   | 0.062701   | 0.062701   |   0.0 |  0.10
Output  | 7.4682e-05 | 7.4682e-05 | 7.4682e-05 |   0.0 |  0.00
Modify  | 0.27734    | 0.27734    | 0.27734    |   0.0 |  0.43
Other   |            | 0.0375     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8197.00 ave        8197 max        8197 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        474555.0 ave      474555 max      474555 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474555
Ave neighs/atom = 118.63875
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 = 333.54010308248, Press = 1.18724565369257
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   55000   -22652.033   -22652.033   -22824.891   -22824.891    334.40676    334.40676    55428.469    55428.469   -1084.2853   -1084.2853 
   56000   -22653.272   -22653.272   -22824.245   -22824.245    330.75823    330.75823    55364.976    55364.976    1876.9139    1876.9139 
Loop time of 63.4737 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.361 ns/day, 17.632 hours/ns, 15.755 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    | 63.096     | 63.096     | 63.096     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062533   | 0.062533   | 0.062533   |   0.0 |  0.10
Output  | 7.46e-05   | 7.46e-05   | 7.46e-05   |   0.0 |  0.00
Modify  | 0.27728    | 0.27728    | 0.27728    |   0.0 |  0.44
Other   |            | 0.03759    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        474417.0 ave      474417 max      474417 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474417
Ave neighs/atom = 118.60425
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 = 333.491364678159, Press = 0.305575624804361
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   56000   -22653.272   -22653.272   -22824.245   -22824.245    330.75823    330.75823    55364.976    55364.976    1876.9139    1876.9139 
   57000    -22654.26    -22654.26   -22825.217   -22825.217    330.72886    330.72886    55456.236    55456.236   -2452.5402   -2452.5402 
Loop time of 64.225 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.345 ns/day, 17.840 hours/ns, 15.570 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    | 63.848     | 63.848     | 63.848     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062384   | 0.062384   | 0.062384   |   0.0 |  0.10
Output  | 8.5984e-05 | 8.5984e-05 | 8.5984e-05 |   0.0 |  0.00
Modify  | 0.27744    | 0.27744    | 0.27744    |   0.0 |  0.43
Other   |            | 0.03758    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        475322.0 ave      475322 max      475322 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 475322
Ave neighs/atom = 118.83050
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 = 333.489340892562, Press = 0.112694585102178
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   57000    -22654.26    -22654.26   -22825.217   -22825.217    330.72886    330.72886    55456.236    55456.236   -2452.5402   -2452.5402 
   58000   -22652.497   -22652.497   -22828.022   -22828.022    339.56532    339.56532    55381.513    55381.513    866.16854    866.16854 
Loop time of 63.5738 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.359 ns/day, 17.659 hours/ns, 15.730 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    | 63.196     | 63.196     | 63.196     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062761   | 0.062761   | 0.062761   |   0.0 |  0.10
Output  | 8.2001e-05 | 8.2001e-05 | 8.2001e-05 |   0.0 |  0.00
Modify  | 0.27737    | 0.27737    | 0.27737    |   0.0 |  0.44
Other   |            | 0.03759    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8196.00 ave        8196 max        8196 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        474027.0 ave      474027 max      474027 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474027
Ave neighs/atom = 118.50675
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 = 333.490683143809, Press = 1.40712649768185
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   58000   -22652.497   -22652.497   -22828.022   -22828.022    339.56532    339.56532    55381.513    55381.513    866.16854    866.16854 
   59000   -22647.152   -22647.152   -22822.558   -22822.558    339.33448    339.33448    55446.485    55446.485   -1433.8714   -1433.8714 
Loop time of 63.5936 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.359 ns/day, 17.665 hours/ns, 15.725 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    | 63.216     | 63.216     | 63.216     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062226   | 0.062226   | 0.062226   |   0.0 |  0.10
Output  | 7.3034e-05 | 7.3034e-05 | 7.3034e-05 |   0.0 |  0.00
Modify  | 0.27756    | 0.27756    | 0.27756    |   0.0 |  0.44
Other   |            | 0.0376     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8201.00 ave        8201 max        8201 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        475121.0 ave      475121 max      475121 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 475121
Ave neighs/atom = 118.78025
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 = 333.502208391601, Press = -0.148520154482218
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   59000   -22647.152   -22647.152   -22822.558   -22822.558    339.33448    339.33448    55446.485    55446.485   -1433.8714   -1433.8714 
   60000   -22650.551   -22650.551   -22824.494   -22824.494     336.5044     336.5044    55438.935    55438.935   -1421.0557   -1421.0557 
Loop time of 63.4158 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.362 ns/day, 17.615 hours/ns, 15.769 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    | 63.038     | 63.038     | 63.038     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062603   | 0.062603   | 0.062603   |   0.0 |  0.10
Output  | 7.482e-05  | 7.482e-05  | 7.482e-05  |   0.0 |  0.00
Modify  | 0.27729    | 0.27729    | 0.27729    |   0.0 |  0.44
Other   |            | 0.03758    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8196.00 ave        8196 max        8196 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        474276.0 ave      474276 max      474276 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474276
Ave neighs/atom = 118.56900
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 = 333.494242352864, Press = 1.1788502887482
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   60000   -22650.551   -22650.551   -22824.494   -22824.494     336.5044     336.5044    55438.935    55438.935   -1421.0557   -1421.0557 
   61000   -22650.269   -22650.269   -22822.235   -22822.235    332.67872    332.67872    55384.093    55384.093    1441.7201    1441.7201 
Loop time of 63.7836 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.355 ns/day, 17.718 hours/ns, 15.678 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    | 63.406     | 63.406     | 63.406     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062764   | 0.062764   | 0.062764   |   0.0 |  0.10
Output  | 7.5081e-05 | 7.5081e-05 | 7.5081e-05 |   0.0 |  0.00
Modify  | 0.27727    | 0.27727    | 0.27727    |   0.0 |  0.43
Other   |            | 0.03762    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        474208.0 ave      474208 max      474208 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474208
Ave neighs/atom = 118.55200
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 = 333.471561994042, Press = 0.491124475168514
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   61000   -22650.269   -22650.269   -22822.235   -22822.235    332.67872    332.67872    55384.093    55384.093    1441.7201    1441.7201 
   62000   -22655.481   -22655.481   -22824.123   -22824.123    326.24964    326.24964    55409.921    55409.921   -224.04549   -224.04549 
Loop time of 63.6917 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.357 ns/day, 17.692 hours/ns, 15.701 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    | 63.314     | 63.314     | 63.314     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062773   | 0.062773   | 0.062773   |   0.0 |  0.10
Output  | 7.3748e-05 | 7.3748e-05 | 7.3748e-05 |   0.0 |  0.00
Modify  | 0.27729    | 0.27729    | 0.27729    |   0.0 |  0.44
Other   |            | 0.03758    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        475163.0 ave      475163 max      475163 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 475163
Ave neighs/atom = 118.79075
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 = 333.441246720463, Press = 0.199499928370375
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   62000   -22655.481   -22655.481   -22824.123   -22824.123    326.24964    326.24964    55409.921    55409.921   -224.04549   -224.04549 
   63000   -22647.522   -22647.522   -22819.046   -22819.046    331.82444    331.82444    55417.599    55417.599     252.7682     252.7682 
Loop time of 64.37 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.342 ns/day, 17.881 hours/ns, 15.535 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    | 63.992     | 63.992     | 63.992     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062461   | 0.062461   | 0.062461   |   0.0 |  0.10
Output  | 7.4013e-05 | 7.4013e-05 | 7.4013e-05 |   0.0 |  0.00
Modify  | 0.27747    | 0.27747    | 0.27747    |   0.0 |  0.43
Other   |            | 0.03757    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8197.00 ave        8197 max        8197 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        474679.0 ave      474679 max      474679 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474679
Ave neighs/atom = 118.66975
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 = 333.442766196593, Press = 0.666823513053228
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   63000   -22647.522   -22647.522   -22819.046   -22819.046    331.82444    331.82444    55417.599    55417.599     252.7682     252.7682 
   64000    -22651.69    -22651.69   -22825.226   -22825.226    335.71822    335.71822    55390.445    55390.445    701.42502    701.42502 
Loop time of 64.0929 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.348 ns/day, 17.804 hours/ns, 15.602 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    | 63.715     | 63.715     | 63.715     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062575   | 0.062575   | 0.062575   |   0.0 |  0.10
Output  | 7.5418e-05 | 7.5418e-05 | 7.5418e-05 |   0.0 |  0.00
Modify  | 0.27748    | 0.27748    | 0.27748    |   0.0 |  0.43
Other   |            | 0.03759    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        474535.0 ave      474535 max      474535 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474535
Ave neighs/atom = 118.63375
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 = 333.446372736869, Press = 0.0434046922213594
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   64000    -22651.69    -22651.69   -22825.226   -22825.226    335.71822    335.71822    55390.445    55390.445    701.42502    701.42502 
   65000   -22650.226   -22650.226   -22823.357   -22823.357    334.93337    334.93337    55432.297    55432.297   -996.24448   -996.24448 
Loop time of 65.8269 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.313 ns/day, 18.285 hours/ns, 15.191 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    | 65.449     | 65.449     | 65.449     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062401   | 0.062401   | 0.062401   |   0.0 |  0.09
Output  | 7.6028e-05 | 7.6028e-05 | 7.6028e-05 |   0.0 |  0.00
Modify  | 0.27763    | 0.27763    | 0.27763    |   0.0 |  0.42
Other   |            | 0.03762    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8197.00 ave        8197 max        8197 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        474864.0 ave      474864 max      474864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474864
Ave neighs/atom = 118.71600
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 = 333.455790767496, Press = 0.518709350935942
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   65000   -22650.226   -22650.226   -22823.357   -22823.357    334.93337    334.93337    55432.297    55432.297   -996.24448   -996.24448 
   66000   -22645.048   -22645.048   -22819.541   -22819.541    337.56729    337.56729    55355.814    55355.814    3125.0851    3125.0851 
Loop time of 65.3078 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.323 ns/day, 18.141 hours/ns, 15.312 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    | 64.93      | 64.93      | 64.93      |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062347   | 0.062347   | 0.062347   |   0.0 |  0.10
Output  | 7.6196e-05 | 7.6196e-05 | 7.6196e-05 |   0.0 |  0.00
Modify  | 0.27738    | 0.27738    | 0.27738    |   0.0 |  0.42
Other   |            | 0.0376     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8197.00 ave        8197 max        8197 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        474357.0 ave      474357 max      474357 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474357
Ave neighs/atom = 118.58925
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 = 333.446237459316, Press = 0.488697798427319
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   66000   -22645.048   -22645.048   -22819.541   -22819.541    337.56729    337.56729    55355.814    55355.814    3125.0851    3125.0851 
   67000   -22653.001   -22653.001   -22823.592   -22823.592    330.02007    330.02007    55438.371    55438.371   -1300.5959   -1300.5959 
Loop time of 64.852 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.332 ns/day, 18.014 hours/ns, 15.420 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    | 64.474     | 64.474     | 64.474     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062688   | 0.062688   | 0.062688   |   0.0 |  0.10
Output  | 8.8496e-05 | 8.8496e-05 | 8.8496e-05 |   0.0 |  0.00
Modify  | 0.27734    | 0.27734    | 0.27734    |   0.0 |  0.43
Other   |            | 0.03759    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        475485.0 ave      475485 max      475485 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 475485
Ave neighs/atom = 118.87125
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 = 333.461906983187, Press = -0.280825910005262
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   67000   -22653.001   -22653.001   -22823.592   -22823.592    330.02007    330.02007    55438.371    55438.371   -1300.5959   -1300.5959 
   68000   -22647.906   -22647.906   -22820.768   -22820.768    334.41427    334.41427    55408.342    55408.342    446.84335    446.84335 
Loop time of 65.0885 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.327 ns/day, 18.080 hours/ns, 15.364 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    | 64.711     | 64.711     | 64.711     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062642   | 0.062642   | 0.062642   |   0.0 |  0.10
Output  | 8.2643e-05 | 8.2643e-05 | 8.2643e-05 |   0.0 |  0.00
Modify  | 0.27751    | 0.27751    | 0.27751    |   0.0 |  0.43
Other   |            | 0.03766    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        474231.0 ave      474231 max      474231 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474231
Ave neighs/atom = 118.55775
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 = 333.476552864685, Press = 0.842342603941103
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   68000   -22647.906   -22647.906   -22820.768   -22820.768    334.41427    334.41427    55408.342    55408.342    446.84335    446.84335 
   69000   -22655.311   -22655.311    -22824.05    -22824.05    326.43791    326.43791     55402.37     55402.37    274.43438    274.43438 
Loop time of 64.9653 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.330 ns/day, 18.046 hours/ns, 15.393 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    | 64.588     | 64.588     | 64.588     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062495   | 0.062495   | 0.062495   |   0.0 |  0.10
Output  | 7.5873e-05 | 7.5873e-05 | 7.5873e-05 |   0.0 |  0.00
Modify  | 0.27756    | 0.27756    | 0.27756    |   0.0 |  0.43
Other   |            | 0.03764    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8197.00 ave        8197 max        8197 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        474578.0 ave      474578 max      474578 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474578
Ave neighs/atom = 118.64450
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 = 333.453517663266, Press = 0.224934072770454
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   69000   -22655.311   -22655.311    -22824.05    -22824.05    326.43791    326.43791     55402.37     55402.37    274.43438    274.43438 
   70000   -22653.462   -22653.462   -22825.315   -22825.315    332.46248    332.46248    55424.952    55424.952   -906.29744   -906.29744 
Loop time of 65.0914 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.327 ns/day, 18.081 hours/ns, 15.363 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    | 64.714     | 64.714     | 64.714     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062342   | 0.062342   | 0.062342   |   0.0 |  0.10
Output  | 7.6264e-05 | 7.6264e-05 | 7.6264e-05 |   0.0 |  0.00
Modify  | 0.2774     | 0.2774     | 0.2774     |   0.0 |  0.43
Other   |            | 0.03757    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        474791.0 ave      474791 max      474791 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474791
Ave neighs/atom = 118.69775
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 = 333.438587390815, Press = 0.5669497415511
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   70000   -22653.462   -22653.462   -22825.315   -22825.315    332.46248    332.46248    55424.952    55424.952   -906.29744   -906.29744 
   71000   -22647.933   -22647.933   -22821.635   -22821.635    336.03845    336.03845    55409.418    55409.418    266.65472    266.65472 
Loop time of 65.5597 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.318 ns/day, 18.211 hours/ns, 15.253 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    | 65.182     | 65.182     | 65.182     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062399   | 0.062399   | 0.062399   |   0.0 |  0.10
Output  | 7.5914e-05 | 7.5914e-05 | 7.5914e-05 |   0.0 |  0.00
Modify  | 0.27749    | 0.27749    | 0.27749    |   0.0 |  0.42
Other   |            | 0.03761    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        474497.0 ave      474497 max      474497 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474497
Ave neighs/atom = 118.62425
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 = 333.415981269058, Press = 0.609172795032898
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   71000   -22647.933   -22647.933   -22821.635   -22821.635    336.03845    336.03845    55409.418    55409.418    266.65472    266.65472 
   72000   -22651.128   -22651.128   -22826.659   -22826.659    339.57591    339.57591    55408.506    55408.506   -226.54735   -226.54735 
Loop time of 65.4648 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.320 ns/day, 18.185 hours/ns, 15.275 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    | 65.087     | 65.087     | 65.087     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062477   | 0.062477   | 0.062477   |   0.0 |  0.10
Output  | 7.3028e-05 | 7.3028e-05 | 7.3028e-05 |   0.0 |  0.00
Modify  | 0.27768    | 0.27768    | 0.27768    |   0.0 |  0.42
Other   |            | 0.03768    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        474698.0 ave      474698 max      474698 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474698
Ave neighs/atom = 118.67450
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 = 333.416721344379, Press = 0.300017731601699
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   72000   -22651.128   -22651.128   -22826.659   -22826.659    339.57591    339.57591    55408.506    55408.506   -226.54735   -226.54735 
   73000   -22651.086   -22651.086   -22820.371   -22820.371     327.4941     327.4941    55394.891    55394.891    1130.0884    1130.0884 
Loop time of 65.2472 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.324 ns/day, 18.124 hours/ns, 15.326 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    | 64.87      | 64.87      | 64.87      |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06251    | 0.06251    | 0.06251    |   0.0 |  0.10
Output  | 7.3448e-05 | 7.3448e-05 | 7.3448e-05 |   0.0 |  0.00
Modify  | 0.27741    | 0.27741    | 0.27741    |   0.0 |  0.43
Other   |            | 0.03764    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8198.00 ave        8198 max        8198 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        474779.0 ave      474779 max      474779 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474779
Ave neighs/atom = 118.69475
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 = 333.447534954677, Press = 0.178771475746083
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   73000   -22651.086   -22651.086   -22820.371   -22820.371     327.4941     327.4941    55394.891    55394.891    1130.0884    1130.0884 
   74000   -22653.148   -22653.148    -22824.15    -22824.15    330.81379    330.81379    55420.384    55420.384   -505.67138   -505.67138 
Loop time of 65.3274 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.323 ns/day, 18.146 hours/ns, 15.308 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    | 64.95      | 64.95      | 64.95      |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062408   | 0.062408   | 0.062408   |   0.0 |  0.10
Output  | 7.4309e-05 | 7.4309e-05 | 7.4309e-05 |   0.0 |  0.00
Modify  | 0.27757    | 0.27757    | 0.27757    |   0.0 |  0.42
Other   |            | 0.03761    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8197.00 ave        8197 max        8197 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        474958.0 ave      474958 max      474958 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474958
Ave neighs/atom = 118.73950
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 = 333.444302800418, Press = 0.379862021704852
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   74000   -22653.148   -22653.148    -22824.15    -22824.15    330.81379    330.81379    55420.384    55420.384   -505.67138   -505.67138 
   75000   -22652.012   -22652.012   -22824.829   -22824.829     334.3264     334.3264    55402.178    55402.178    389.15413    389.15413 
Loop time of 65.3327 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.322 ns/day, 18.148 hours/ns, 15.306 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    | 64.955     | 64.955     | 64.955     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062638   | 0.062638   | 0.062638   |   0.0 |  0.10
Output  | 9.494e-05  | 9.494e-05  | 9.494e-05  |   0.0 |  0.00
Modify  | 0.27762    | 0.27762    | 0.27762    |   0.0 |  0.42
Other   |            | 0.03763    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8199.00 ave        8199 max        8199 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        474574.0 ave      474574 max      474574 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474574
Ave neighs/atom = 118.64350
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 = 333.445185615157, Press = 0.142304768058972
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   75000   -22652.012   -22652.012   -22824.829   -22824.829     334.3264     334.3264    55402.178    55402.178    389.15413    389.15413 
   76000   -22654.422   -22654.422   -22825.483   -22825.483    330.92832    330.92832     55422.72     55422.72   -735.40375   -735.40375 
Loop time of 63.3975 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.363 ns/day, 17.610 hours/ns, 15.773 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    | 63.02      | 63.02      | 63.02      |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062556   | 0.062556   | 0.062556   |   0.0 |  0.10
Output  | 8.3408e-05 | 8.3408e-05 | 8.3408e-05 |   0.0 |  0.00
Modify  | 0.27737    | 0.27737    | 0.27737    |   0.0 |  0.44
Other   |            | 0.03763    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8196.00 ave        8196 max        8196 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        474819.0 ave      474819 max      474819 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474819
Ave neighs/atom = 118.70475
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 = 333.412883988332, Press = 0.195723643164323
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   76000   -22654.422   -22654.422   -22825.483   -22825.483    330.92832    330.92832     55422.72     55422.72   -735.40375   -735.40375 
   77000   -22651.601   -22651.601   -22827.486   -22827.486    340.26155    340.26155    55412.891    55412.891   -434.98633   -434.98633 
Loop time of 63.8041 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.354 ns/day, 17.723 hours/ns, 15.673 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    | 63.426     | 63.426     | 63.426     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062622   | 0.062622   | 0.062622   |   0.0 |  0.10
Output  | 8.151e-05  | 8.151e-05  | 8.151e-05  |   0.0 |  0.00
Modify  | 0.27729    | 0.27729    | 0.27729    |   0.0 |  0.43
Other   |            | 0.03763    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        474480.0 ave      474480 max      474480 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474480
Ave neighs/atom = 118.62000
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 = 333.407603952248, Press = 0.743192615078877
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   77000   -22651.601   -22651.601   -22827.486   -22827.486    340.26155    340.26155    55412.891    55412.891   -434.98633   -434.98633 
   78000   -22653.893   -22653.893   -22827.247   -22827.247    335.36542    335.36542    55392.127    55392.127    373.35354    373.35354 
Loop time of 63.5362 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.360 ns/day, 17.649 hours/ns, 15.739 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    | 63.158     | 63.158     | 63.158     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062829   | 0.062829   | 0.062829   |   0.0 |  0.10
Output  | 7.3018e-05 | 7.3018e-05 | 7.3018e-05 |   0.0 |  0.00
Modify  | 0.27742    | 0.27742    | 0.27742    |   0.0 |  0.44
Other   |            | 0.0376     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        474685.0 ave      474685 max      474685 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474685
Ave neighs/atom = 118.67125
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 = 333.373797842504, Press = -0.148651609280596
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   78000   -22653.893   -22653.893   -22827.247   -22827.247    335.36542    335.36542    55392.127    55392.127    373.35354    373.35354 
   79000   -22650.826   -22650.826   -22822.205   -22822.205    331.54423    331.54423    55494.365    55494.365   -3730.4623   -3730.4623 
Loop time of 64.2678 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.344 ns/day, 17.852 hours/ns, 15.560 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    | 63.89      | 63.89      | 63.89      |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062558   | 0.062558   | 0.062558   |   0.0 |  0.10
Output  | 7.6225e-05 | 7.6225e-05 | 7.6225e-05 |   0.0 |  0.00
Modify  | 0.27735    | 0.27735    | 0.27735    |   0.0 |  0.43
Other   |            | 0.03758    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8199.00 ave        8199 max        8199 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        474800.0 ave      474800 max      474800 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474800
Ave neighs/atom = 118.70000
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 = 333.356660537165, Press = 0.559383646803427
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   79000   -22650.826   -22650.826   -22822.205   -22822.205    331.54423    331.54423    55494.365    55494.365   -3730.4623   -3730.4623 
   80000   -22656.504   -22656.504   -22827.323   -22827.323    330.46077    330.46077    55360.599    55360.599    1910.4828    1910.4828 
Loop time of 63.528 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.360 ns/day, 17.647 hours/ns, 15.741 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    | 63.15      | 63.15      | 63.15      |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062708   | 0.062708   | 0.062708   |   0.0 |  0.10
Output  | 7.5992e-05 | 7.5992e-05 | 7.5992e-05 |   0.0 |  0.00
Modify  | 0.27731    | 0.27731    | 0.27731    |   0.0 |  0.44
Other   |            | 0.03758    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        473488.0 ave      473488 max      473488 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 473488
Ave neighs/atom = 118.37200
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 = 333.323542576292, Press = 0.467276848172247
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   80000   -22656.504   -22656.504   -22827.323   -22827.323    330.46077    330.46077    55360.599    55360.599    1910.4828    1910.4828 
   81000   -22653.827   -22653.827   -22824.369   -22824.369    329.92493    329.92493    55421.627    55421.627   -626.40061   -626.40061 
Loop time of 63.599 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.359 ns/day, 17.666 hours/ns, 15.724 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    | 63.221     | 63.221     | 63.221     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062682   | 0.062682   | 0.062682   |   0.0 |  0.10
Output  | 7.5006e-05 | 7.5006e-05 | 7.5006e-05 |   0.0 |  0.00
Modify  | 0.27752    | 0.27752    | 0.27752    |   0.0 |  0.44
Other   |            | 0.03764    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8199.00 ave        8199 max        8199 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        475372.0 ave      475372 max      475372 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 475372
Ave neighs/atom = 118.84300
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
55409.6645373159

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0