# 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-XXXXXXrcMaZl/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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*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 253.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000

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   -22869.144   -22869.144       -23000       -23000       253.15       253.15    54871.985    54871.985    2547.2199    2547.2199 
    1000   -22727.987   -22727.987   -22865.699   -22865.699    266.41228    266.41228    55301.484    55301.484   -849.79927   -849.79927 
Loop time of 114.411 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.755 ns/day, 31.781 hours/ns, 8.740 timesteps/s
65.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 113.67     | 113.67     | 113.67     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11787    | 0.11787    | 0.11787    |   0.0 |  0.10
Output  | 0.00031847 | 0.00031847 | 0.00031847 |   0.0 |  0.00
Modify  | 0.5236     | 0.5236     | 0.5236     |   0.0 |  0.46
Other   |            | 0.09585    |            |       |  0.08

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   -22727.987   -22727.987   -22865.699   -22865.699    266.41228    266.41228    55301.484    55301.484   -849.79927   -849.79927 
    2000   -22737.744   -22737.744   -22866.245   -22866.245    248.59242    248.59242    55265.166    55265.166    505.41397    505.41397 
Loop time of 97.026 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.890 ns/day, 26.952 hours/ns, 10.307 timesteps/s
76.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.44      | 96.44      | 96.44      |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074724   | 0.074724   | 0.074724   |   0.0 |  0.08
Output  | 0.00015711 | 0.00015711 | 0.00015711 |   0.0 |  0.00
Modify  | 0.44335    | 0.44335    | 0.44335    |   0.0 |  0.46
Other   |            | 0.06802    |            |       |  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:        476917.0 ave      476917 max      476917 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 476917
Ave neighs/atom = 119.22925
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   -22737.744   -22737.744   -22866.245   -22866.245    248.59242    248.59242    55265.166    55265.166    505.41397    505.41397 
    3000   -22735.631   -22735.631    -22870.52    -22870.52    260.95242    260.95242    55262.969    55262.969    215.61755    215.61755 
Loop time of 76.8333 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.125 ns/day, 21.343 hours/ns, 13.015 timesteps/s
95.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.377     | 76.377     | 76.377     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074518   | 0.074518   | 0.074518   |   0.0 |  0.10
Output  | 0.00017046 | 0.00017046 | 0.00017046 |   0.0 |  0.00
Modify  | 0.32616    | 0.32616    | 0.32616    |   0.0 |  0.42
Other   |            | 0.05521    |            |       |  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:        477452.0 ave      477452 max      477452 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 477452
Ave neighs/atom = 119.36300
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   -22735.631   -22735.631    -22870.52    -22870.52    260.95242    260.95242    55262.969    55262.969    215.61755    215.61755 
    4000   -22734.343   -22734.343   -22873.833   -22873.833    269.85348    269.85348    55275.721    55275.721   -818.41102   -818.41102 
Loop time of 77.8538 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.110 ns/day, 21.626 hours/ns, 12.845 timesteps/s
93.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.386     | 77.386     | 77.386     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08064    | 0.08064    | 0.08064    |   0.0 |  0.10
Output  | 0.00017371 | 0.00017371 | 0.00017371 |   0.0 |  0.00
Modify  | 0.32944    | 0.32944    | 0.32944    |   0.0 |  0.42
Other   |            | 0.05736    |            |       |  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:        477555.0 ave      477555 max      477555 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 477555
Ave neighs/atom = 119.38875
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   -22734.343   -22734.343   -22873.833   -22873.833    269.85348    269.85348    55275.721    55275.721   -818.41102   -818.41102 
    5000   -22737.738   -22737.738   -22867.701   -22867.701    251.42181    251.42181    55285.153    55285.153    -627.7571    -627.7571 
Loop time of 79.9359 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.081 ns/day, 22.204 hours/ns, 12.510 timesteps/s
94.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.403     | 79.403     | 79.403     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084816   | 0.084816   | 0.084816   |   0.0 |  0.11
Output  | 0.00022633 | 0.00022633 | 0.00022633 |   0.0 |  0.00
Modify  | 0.38861    | 0.38861    | 0.38861    |   0.0 |  0.49
Other   |            | 0.05944    |            |       |  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:        477299.0 ave      477299 max      477299 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 477299
Ave neighs/atom = 119.32475
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 = 251.573474324997, Press = -37.934444762825
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   -22737.738   -22737.738   -22867.701   -22867.701    251.42181    251.42181    55285.153    55285.153    -627.7571    -627.7571 
    6000   -22732.931   -22732.931   -22869.737   -22869.737     264.6595     264.6595    55317.071    55317.071   -2129.1186   -2129.1186 
Loop time of 77.1975 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.119 ns/day, 21.444 hours/ns, 12.954 timesteps/s
92.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.728     | 76.728     | 76.728     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069063   | 0.069063   | 0.069063   |   0.0 |  0.09
Output  | 0.00012408 | 0.00012408 | 0.00012408 |   0.0 |  0.00
Modify  | 0.34877    | 0.34877    | 0.34877    |   0.0 |  0.45
Other   |            | 0.05161    |            |       |  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:        477282.0 ave      477282 max      477282 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 477282
Ave neighs/atom = 119.32050
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 = 252.709170419787, Press = 40.6918006260088
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   -22732.931   -22732.931   -22869.737   -22869.737     264.6595     264.6595    55317.071    55317.071   -2129.1186   -2129.1186 
    7000   -22738.707   -22738.707   -22869.978   -22869.978    253.95252    253.95252    55250.498    55250.498    747.93666    747.93666 
Loop time of 75.139 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.150 ns/day, 20.872 hours/ns, 13.309 timesteps/s
96.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.674     | 74.674     | 74.674     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070871   | 0.070871   | 0.070871   |   0.0 |  0.09
Output  | 0.00012068 | 0.00012068 | 0.00012068 |   0.0 |  0.00
Modify  | 0.3409     | 0.3409     | 0.3409     |   0.0 |  0.45
Other   |            | 0.05322    |            |       |  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:        476804.0 ave      476804 max      476804 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 476804
Ave neighs/atom = 119.20100
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 = 252.97104086857, Press = 13.9846454160902
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 
    7000   -22738.707   -22738.707   -22869.978   -22869.978    253.95252    253.95252    55250.498    55250.498    747.93666    747.93666 
    8000    -22735.71    -22735.71   -22867.682   -22867.682    255.30997    255.30997    55276.225    55276.225   -251.03152   -251.03152 
Loop time of 67.5951 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.278 ns/day, 18.776 hours/ns, 14.794 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.208     | 67.208     | 67.208     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062813   | 0.062813   | 0.062813   |   0.0 |  0.09
Output  | 0.0001206  | 0.0001206  | 0.0001206  |   0.0 |  0.00
Modify  | 0.28495    | 0.28495    | 0.28495    |   0.0 |  0.42
Other   |            | 0.03911    |            |       |  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:        477667.0 ave      477667 max      477667 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 477667
Ave neighs/atom = 119.41675
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 = 252.951290048703, Press = 14.0705949894307
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 
    8000    -22735.71    -22735.71   -22867.682   -22867.682    255.30997    255.30997    55276.225    55276.225   -251.03152   -251.03152 
    9000   -22742.456   -22742.456   -22872.353   -22872.353    251.29445    251.29445    55236.209    55236.209    918.19389    918.19389 
Loop time of 67.2347 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.285 ns/day, 18.676 hours/ns, 14.873 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    | 66.853     | 66.853     | 66.853     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062455   | 0.062455   | 0.062455   |   0.0 |  0.09
Output  | 9.0638e-05 | 9.0638e-05 | 9.0638e-05 |   0.0 |  0.00
Modify  | 0.28153    | 0.28153    | 0.28153    |   0.0 |  0.42
Other   |            | 0.03791    |            |       |  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:        477215.0 ave      477215 max      477215 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 477215
Ave neighs/atom = 119.30375
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 = 252.753681228594, Press = 15.4474323098716
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 
    9000   -22742.456   -22742.456   -22872.353   -22872.353    251.29445    251.29445    55236.209    55236.209    918.19389    918.19389 
   10000   -22735.286   -22735.286    -22864.76    -22864.76    250.47449    250.47449    55242.323    55242.323    1827.6548    1827.6548 
Loop time of 67.3963 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.282 ns/day, 18.721 hours/ns, 14.838 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    | 67.015     | 67.015     | 67.015     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062417   | 0.062417   | 0.062417   |   0.0 |  0.09
Output  | 9.9271e-05 | 9.9271e-05 | 9.9271e-05 |   0.0 |  0.00
Modify  | 0.28134    | 0.28134    | 0.28134    |   0.0 |  0.42
Other   |            | 0.03784    |            |       |  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:        477997.0 ave      477997 max      477997 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 477997
Ave neighs/atom = 119.49925
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 = 252.546670419669, Press = 7.23535108267861
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 
   10000   -22735.286   -22735.286    -22864.76    -22864.76    250.47449    250.47449    55242.323    55242.323    1827.6548    1827.6548 
   11000   -22738.054   -22738.054   -22866.615   -22866.615    248.71008    248.71008    55281.007    55281.007   -321.23115   -321.23115 
Loop time of 67.3806 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.282 ns/day, 18.717 hours/ns, 14.841 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    | 66.998     | 66.998     | 66.998     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062663   | 0.062663   | 0.062663   |   0.0 |  0.09
Output  | 0.00010088 | 0.00010088 | 0.00010088 |   0.0 |  0.00
Modify  | 0.28151    | 0.28151    | 0.28151    |   0.0 |  0.42
Other   |            | 0.03788    |            |       |  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:        477686.0 ave      477686 max      477686 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 477686
Ave neighs/atom = 119.42150
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 = 252.563253317535, Press = 6.08838363163674
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 
   11000   -22738.054   -22738.054   -22866.615   -22866.615    248.71008    248.71008    55281.007    55281.007   -321.23115   -321.23115 
   12000    -22734.46    -22734.46   -22867.176   -22867.176    256.74768    256.74768    55321.822    55321.822   -2304.6847   -2304.6847 
Loop time of 64.587 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.338 ns/day, 17.941 hours/ns, 15.483 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    | 64.208     | 64.208     | 64.208     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061625   | 0.061625   | 0.061625   |   0.0 |  0.10
Output  | 9.4103e-05 | 9.4103e-05 | 9.4103e-05 |   0.0 |  0.00
Modify  | 0.28009    | 0.28009    | 0.28009    |   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:        477059.0 ave      477059 max      477059 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 477059
Ave neighs/atom = 119.26475
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 = 252.825154373314, Press = 11.4325698347138
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 
   12000    -22734.46    -22734.46   -22867.176   -22867.176    256.74768    256.74768    55321.822    55321.822   -2304.6847   -2304.6847 
   13000   -22739.709   -22739.709    -22868.13    -22868.13    248.43963    248.43963    55236.183    55236.183    1584.8787    1584.8787 
Loop time of 64.2004 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.346 ns/day, 17.833 hours/ns, 15.576 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    | 63.822     | 63.822     | 63.822     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06179    | 0.06179    | 0.06179    |   0.0 |  0.10
Output  | 8.6128e-05 | 8.6128e-05 | 8.6128e-05 |   0.0 |  0.00
Modify  | 0.27917    | 0.27917    | 0.27917    |   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:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        476640.0 ave      476640 max      476640 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 476640
Ave neighs/atom = 119.16000
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 = 252.867507405703, Press = 6.70165264671932
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 
   13000   -22739.709   -22739.709    -22868.13    -22868.13    248.43963    248.43963    55236.183    55236.183    1584.8787    1584.8787 
   14000   -22735.889   -22735.889   -22866.786   -22866.786    253.22898    253.22898    55265.453    55265.453    381.74666    381.74666 
Loop time of 63.6921 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    | 0.061667   | 0.061667   | 0.061667   |   0.0 |  0.10
Output  | 8.9102e-05 | 8.9102e-05 | 8.9102e-05 |   0.0 |  0.00
Modify  | 0.2793     | 0.2793     | 0.2793     |   0.0 |  0.44
Other   |            | 0.03746    |            |       |  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:        477928.0 ave      477928 max      477928 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 477928
Ave neighs/atom = 119.48200
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 = 252.879145278007, Press = 6.11744289139483
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 
   14000   -22735.889   -22735.889   -22866.786   -22866.786    253.22898    253.22898    55265.453    55265.453    381.74666    381.74666 
   15000   -22732.972   -22732.972   -22864.765   -22864.765    254.96093    254.96093    55275.173    55275.173    251.29176    251.29176 
Loop time of 63.771 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.355 ns/day, 17.714 hours/ns, 15.681 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    | 63.392     | 63.392     | 63.392     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06198    | 0.06198    | 0.06198    |   0.0 |  0.10
Output  | 8.6873e-05 | 8.6873e-05 | 8.6873e-05 |   0.0 |  0.00
Modify  | 0.27932    | 0.27932    | 0.27932    |   0.0 |  0.44
Other   |            | 0.03743    |            |       |  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:        477354.0 ave      477354 max      477354 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 477354
Ave neighs/atom = 119.33850
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 = 252.802124178242, Press = 2.98419639562358
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 
   15000   -22732.972   -22732.972   -22864.765   -22864.765    254.96093    254.96093    55275.173    55275.173    251.29176    251.29176 
   16000   -22737.345   -22737.345    -22869.07    -22869.07    254.83079    254.83079    55273.058    55273.058    -92.89701    -92.89701 
Loop time of 63.6972 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.356 ns/day, 17.694 hours/ns, 15.699 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    | 63.319     | 63.319     | 63.319     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06174    | 0.06174    | 0.06174    |   0.0 |  0.10
Output  | 9.0462e-05 | 9.0462e-05 | 9.0462e-05 |   0.0 |  0.00
Modify  | 0.27917    | 0.27917    | 0.27917    |   0.0 |  0.44
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:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        477318.0 ave      477318 max      477318 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 477318
Ave neighs/atom = 119.32950
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 = 252.947947055478, Press = 0.19193081788739
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 
   16000   -22737.345   -22737.345    -22869.07    -22869.07    254.83079    254.83079    55273.058    55273.058    -92.89701    -92.89701 
   17000   -22734.846   -22734.846   -22866.131   -22866.131    253.98097    253.98097    55320.069    55320.069    -2027.861    -2027.861 
Loop time of 63.7561 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.355 ns/day, 17.710 hours/ns, 15.685 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    | 63.378     | 63.378     | 63.378     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061338   | 0.061338   | 0.061338   |   0.0 |  0.10
Output  | 8.8128e-05 | 8.8128e-05 | 8.8128e-05 |   0.0 |  0.00
Modify  | 0.27939    | 0.27939    | 0.27939    |   0.0 |  0.44
Other   |            | 0.0374     |            |       |  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:        477452.0 ave      477452 max      477452 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 477452
Ave neighs/atom = 119.36300
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 = 252.984411571779, Press = 2.19426157511456
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 
   17000   -22734.846   -22734.846   -22866.131   -22866.131    253.98097    253.98097    55320.069    55320.069    -2027.861    -2027.861 
   18000   -22736.167   -22736.167   -22866.113   -22866.113    251.39012    251.39012    55259.161    55259.161    836.44122    836.44122 
Loop time of 63.6608 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.357 ns/day, 17.684 hours/ns, 15.708 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    | 63.282     | 63.282     | 63.282     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062065   | 0.062065   | 0.062065   |   0.0 |  0.10
Output  | 8.8335e-05 | 8.8335e-05 | 8.8335e-05 |   0.0 |  0.00
Modify  | 0.27914    | 0.27914    | 0.27914    |   0.0 |  0.44
Other   |            | 0.03747    |            |       |  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:        476678.0 ave      476678 max      476678 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 476678
Ave neighs/atom = 119.16950
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 = 252.864983608343, Press = 3.84921758359726
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 
   18000   -22736.167   -22736.167   -22866.113   -22866.113    251.39012    251.39012    55259.161    55259.161    836.44122    836.44122 
   19000   -22738.138   -22738.138   -22868.312   -22868.312    251.83005    251.83005    55256.957    55256.957    662.30398    662.30398 
Loop time of 63.6523 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.357 ns/day, 17.681 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    | 63.274     | 63.274     | 63.274     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061673   | 0.061673   | 0.061673   |   0.0 |  0.10
Output  | 8.5432e-05 | 8.5432e-05 | 8.5432e-05 |   0.0 |  0.00
Modify  | 0.27909    | 0.27909    | 0.27909    |   0.0 |  0.44
Other   |            | 0.03751    |            |       |  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:        477521.0 ave      477521 max      477521 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 477521
Ave neighs/atom = 119.38025
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 = 252.884162265043, Press = 1.56621295933267
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 
   19000   -22738.138   -22738.138   -22868.312   -22868.312    251.83005    251.83005    55256.957    55256.957    662.30398    662.30398 
   20000   -22736.327   -22736.327   -22866.668   -22866.668    252.15473    252.15473     55314.69     55314.69   -1858.6123   -1858.6123 
Loop time of 63.7839 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    | 0.061592   | 0.061592   | 0.061592   |   0.0 |  0.10
Output  | 9.0184e-05 | 9.0184e-05 | 9.0184e-05 |   0.0 |  0.00
Modify  | 0.27928    | 0.27928    | 0.27928    |   0.0 |  0.44
Other   |            | 0.03743    |            |       |  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:        477687.0 ave      477687 max      477687 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 477687
Ave neighs/atom = 119.42175
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 = 252.870770743306, Press = 2.13006498459212
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 
   20000   -22736.327   -22736.327   -22866.668   -22866.668    252.15473    252.15473     55314.69     55314.69   -1858.6123   -1858.6123 
   21000   -22733.911   -22733.911   -22867.593   -22867.593    258.61737    258.61737    55260.171    55260.171    640.60947    640.60947 
Loop time of 63.9963 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.350 ns/day, 17.777 hours/ns, 15.626 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    | 63.617     | 63.617     | 63.617     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061857   | 0.061857   | 0.061857   |   0.0 |  0.10
Output  | 8.9303e-05 | 8.9303e-05 | 8.9303e-05 |   0.0 |  0.00
Modify  | 0.28001    | 0.28001    | 0.28001    |   0.0 |  0.44
Other   |            | 0.03754    |            |       |  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:        476711.0 ave      476711 max      476711 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 476711
Ave neighs/atom = 119.17775
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 = 252.800190358927, Press = 4.27419061770656
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 
   21000   -22733.911   -22733.911   -22867.593   -22867.593    258.61737    258.61737    55260.171    55260.171    640.60947    640.60947 
   22000   -22735.973   -22735.973   -22868.293   -22868.293    255.98044    255.98044    55255.327    55255.327    723.04279    723.04279 
Loop time of 63.8762 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.353 ns/day, 17.743 hours/ns, 15.655 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    | 63.496     | 63.496     | 63.496     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062029   | 0.062029   | 0.062029   |   0.0 |  0.10
Output  | 8.4561e-05 | 8.4561e-05 | 8.4561e-05 |   0.0 |  0.00
Modify  | 0.28017    | 0.28017    | 0.28017    |   0.0 |  0.44
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:        477505.0 ave      477505 max      477505 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 477505
Ave neighs/atom = 119.37625
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 = 252.801519321379, Press = 1.58565805425454
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 
   22000   -22735.973   -22735.973   -22868.293   -22868.293    255.98044    255.98044    55255.327    55255.327    723.04279    723.04279 
   23000   -22735.271   -22735.271   -22865.905   -22865.905    252.71909    252.71909    55305.012    55305.012   -1287.7595   -1287.7595 
Loop time of 64.0414 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.349 ns/day, 17.789 hours/ns, 15.615 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    | 63.662     | 63.662     | 63.662     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06179    | 0.06179    | 0.06179    |   0.0 |  0.10
Output  | 8.423e-05  | 8.423e-05  | 8.423e-05  |   0.0 |  0.00
Modify  | 0.27983    | 0.27983    | 0.27983    |   0.0 |  0.44
Other   |            | 0.03754    |            |       |  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:        477668.0 ave      477668 max      477668 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 477668
Ave neighs/atom = 119.41700
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 = 252.93153800645, Press = -0.291103563055033
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 
   23000   -22735.271   -22735.271   -22865.905   -22865.905    252.71909    252.71909    55305.012    55305.012   -1287.7595   -1287.7595 
   24000   -22733.733   -22733.733   -22866.296   -22866.296    256.45132    256.45132    55354.052    55354.052   -3596.3228   -3596.3228 
Loop time of 63.7904 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.354 ns/day, 17.720 hours/ns, 15.676 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    | 63.41      | 63.41      | 63.41      |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062613   | 0.062613   | 0.062613   |   0.0 |  0.10
Output  | 0.00010453 | 0.00010453 | 0.00010453 |   0.0 |  0.00
Modify  | 0.28002    | 0.28002    | 0.28002    |   0.0 |  0.44
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:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        476783.0 ave      476783 max      476783 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 476783
Ave neighs/atom = 119.19575
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 = 252.95196115283, Press = 3.18548957671862
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 
   24000   -22733.733   -22733.733   -22866.296   -22866.296    256.45132    256.45132    55354.052    55354.052   -3596.3228   -3596.3228 
   25000   -22734.464   -22734.464   -22865.763   -22865.763    254.00533    254.00533    55280.981    55280.981   -170.41254   -170.41254 
Loop time of 63.9534 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    | 63.574     | 63.574     | 63.574     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06185    | 0.06185    | 0.06185    |   0.0 |  0.10
Output  | 8.5656e-05 | 8.5656e-05 | 8.5656e-05 |   0.0 |  0.00
Modify  | 0.28015    | 0.28015    | 0.28015    |   0.0 |  0.44
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:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        476061.0 ave      476061 max      476061 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 476061
Ave neighs/atom = 119.01525
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 = 253.043466405114, Press = 3.83477190758394
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 
   25000   -22734.464   -22734.464   -22865.763   -22865.763    254.00533    254.00533    55280.981    55280.981   -170.41254   -170.41254 
   26000   -22736.706   -22736.706   -22867.328   -22867.328    252.69563    252.69563    55281.617    55281.617   -369.93947   -369.93947 
Loop time of 64.3576 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.342 ns/day, 17.877 hours/ns, 15.538 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    | 63.978     | 63.978     | 63.978     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062063   | 0.062063   | 0.062063   |   0.0 |  0.10
Output  | 8.7246e-05 | 8.7246e-05 | 8.7246e-05 |   0.0 |  0.00
Modify  | 0.27993    | 0.27993    | 0.27993    |   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:        477251.0 ave      477251 max      477251 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 477251
Ave neighs/atom = 119.31275
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 = 252.991347244109, Press = 1.53850185294875
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 
   26000   -22736.706   -22736.706   -22867.328   -22867.328    252.69563    252.69563    55281.617    55281.617   -369.93947   -369.93947 
   27000   -22739.525   -22739.525   -22869.969   -22869.969    252.35261    252.35261    55262.434    55262.434    164.26271    164.26271 
Loop time of 63.9968 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.350 ns/day, 17.777 hours/ns, 15.626 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    | 63.617     | 63.617     | 63.617     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062091   | 0.062091   | 0.062091   |   0.0 |  0.10
Output  | 8.7705e-05 | 8.7705e-05 | 8.7705e-05 |   0.0 |  0.00
Modify  | 0.27968    | 0.27968    | 0.27968    |   0.0 |  0.44
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:        477189.0 ave      477189 max      477189 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 477189
Ave neighs/atom = 119.29725
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 = 252.975112142525, Press = 2.70073624146057
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 
   27000   -22739.525   -22739.525   -22869.969   -22869.969    252.35261    252.35261    55262.434    55262.434    164.26271    164.26271 
   28000   -22734.888   -22734.888   -22866.969   -22866.969    255.51969    255.51969    55260.334    55260.334    742.50506    742.50506 
Loop time of 64.2882 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.344 ns/day, 17.858 hours/ns, 15.555 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    | 63.908     | 63.908     | 63.908     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06244    | 0.06244    | 0.06244    |   0.0 |  0.10
Output  | 8.907e-05  | 8.907e-05  | 8.907e-05  |   0.0 |  0.00
Modify  | 0.28007    | 0.28007    | 0.28007    |   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:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        477614.0 ave      477614 max      477614 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 477614
Ave neighs/atom = 119.40350
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 = 252.912568456822, Press = 1.67369412529388
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 
   28000   -22734.888   -22734.888   -22866.969   -22866.969    255.51969    255.51969    55260.334    55260.334    742.50506    742.50506 
   29000   -22739.603   -22739.603    -22868.52    -22868.52     249.3993     249.3993    55253.407    55253.407    789.08058    789.08058 
Loop time of 64.1596 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.347 ns/day, 17.822 hours/ns, 15.586 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    | 63.78      | 63.78      | 63.78      |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06153    | 0.06153    | 0.06153    |   0.0 |  0.10
Output  | 8.855e-05  | 8.855e-05  | 8.855e-05  |   0.0 |  0.00
Modify  | 0.28005    | 0.28005    | 0.28005    |   0.0 |  0.44
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:        8196.00 ave        8196 max        8196 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        477396.0 ave      477396 max      477396 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 477396
Ave neighs/atom = 119.34900
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 = 252.88970798336, Press = 0.608144097513034
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 
   29000   -22739.603   -22739.603    -22868.52    -22868.52     249.3993     249.3993    55253.407    55253.407    789.08058    789.08058 
   30000   -22734.508   -22734.508   -22864.767   -22864.767    251.99403    251.99403    55282.734    55282.734   -160.80262   -160.80262 
Loop time of 64.2088 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.346 ns/day, 17.836 hours/ns, 15.574 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    | 63.829     | 63.829     | 63.829     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061821   | 0.061821   | 0.061821   |   0.0 |  0.10
Output  | 9.6959e-05 | 9.6959e-05 | 9.6959e-05 |   0.0 |  0.00
Modify  | 0.28027    | 0.28027    | 0.28027    |   0.0 |  0.44
Other   |            | 0.03783    |            |       |  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:        477652.0 ave      477652 max      477652 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 477652
Ave neighs/atom = 119.41300
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 = 252.877754820548, Press = 0.599422956746599
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 
   30000   -22734.508   -22734.508   -22864.767   -22864.767    251.99403    251.99403    55282.734    55282.734   -160.80262   -160.80262 
   31000   -22734.213   -22734.213   -22867.131   -22867.131    257.13853    257.13853    55309.948    55309.948   -1704.0357   -1704.0357 
Loop time of 63.7557 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.355 ns/day, 17.710 hours/ns, 15.685 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    | 63.377     | 63.377     | 63.377     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061837   | 0.061837   | 0.061837   |   0.0 |  0.10
Output  | 9.6201e-05 | 9.6201e-05 | 9.6201e-05 |   0.0 |  0.00
Modify  | 0.27943    | 0.27943    | 0.27943    |   0.0 |  0.44
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:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        477101.0 ave      477101 max      477101 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 477101
Ave neighs/atom = 119.27525
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 = 252.876099015942, Press = 1.05803920950177
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 
   31000   -22734.213   -22734.213   -22867.131   -22867.131    257.13853    257.13853    55309.948    55309.948   -1704.0357   -1704.0357 
   32000   -22734.492   -22734.492   -22868.358   -22868.358     258.9717     258.9717    55237.021    55237.021    1555.1066    1555.1066 
Loop time of 63.8424 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.353 ns/day, 17.734 hours/ns, 15.664 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    | 63.463     | 63.463     | 63.463     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061636   | 0.061636   | 0.061636   |   0.0 |  0.10
Output  | 0.00010395 | 0.00010395 | 0.00010395 |   0.0 |  0.00
Modify  | 0.27975    | 0.27975    | 0.27975    |   0.0 |  0.44
Other   |            | 0.03783    |            |       |  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:        476852.0 ave      476852 max      476852 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 476852
Ave neighs/atom = 119.21300
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 = 252.93875320945, Press = 1.25187470375789
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 
   32000   -22734.492   -22734.492   -22868.358   -22868.358     258.9717     258.9717    55237.021    55237.021    1555.1066    1555.1066 
   33000   -22736.503   -22736.503    -22866.23    -22866.23    250.96551    250.96551    55289.002    55289.002   -705.60966   -705.60966 
Loop time of 63.8556 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.353 ns/day, 17.738 hours/ns, 15.660 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    | 63.476     | 63.476     | 63.476     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061541   | 0.061541   | 0.061541   |   0.0 |  0.10
Output  | 8.9623e-05 | 8.9623e-05 | 8.9623e-05 |   0.0 |  0.00
Modify  | 0.27968    | 0.27968    | 0.27968    |   0.0 |  0.44
Other   |            | 0.0378     |            |       |  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:        477812.0 ave      477812 max      477812 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 477812
Ave neighs/atom = 119.45300
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 = 252.949281443111, Press = -0.677675330050972
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 
   33000   -22736.503   -22736.503    -22866.23    -22866.23    250.96551    250.96551    55289.002    55289.002   -705.60966   -705.60966 
   34000    -22738.88    -22738.88   -22867.994   -22867.994    249.78011    249.78011    55319.784    55319.784   -2343.1928   -2343.1928 
Loop time of 63.9564 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.351 ns/day, 17.766 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    | 63.577     | 63.577     | 63.577     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061803   | 0.061803   | 0.061803   |   0.0 |  0.10
Output  | 9.385e-05  | 9.385e-05  | 9.385e-05  |   0.0 |  0.00
Modify  | 0.27973    | 0.27973    | 0.27973    |   0.0 |  0.44
Other   |            | 0.0378     |            |       |  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:        477065.0 ave      477065 max      477065 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 477065
Ave neighs/atom = 119.26625
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 = 252.957368415195, Press = 1.75567913979124
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 
   34000    -22738.88    -22738.88   -22867.994   -22867.994    249.78011    249.78011    55319.784    55319.784   -2343.1928   -2343.1928 
   35000   -22733.086   -22733.086   -22865.568   -22865.568    256.29542    256.29542    55263.636    55263.636    844.08197    844.08197 
Loop time of 63.7927 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.354 ns/day, 17.720 hours/ns, 15.676 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    | 63.413     | 63.413     | 63.413     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061543   | 0.061543   | 0.061543   |   0.0 |  0.10
Output  | 9.5455e-05 | 9.5455e-05 | 9.5455e-05 |   0.0 |  0.00
Modify  | 0.28003    | 0.28003    | 0.28003    |   0.0 |  0.44
Other   |            | 0.03792    |            |       |  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:        476584.0 ave      476584 max      476584 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 476584
Ave neighs/atom = 119.14600
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 = 252.956855463225, Press = 4.1130360619678
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 
   35000   -22733.086   -22733.086   -22865.568   -22865.568    256.29542    256.29542    55263.636    55263.636    844.08197    844.08197 
   36000   -22738.337   -22738.337   -22868.288   -22868.288    251.39953    251.39953    55260.647    55260.647    551.79892    551.79892 
Loop time of 63.9056 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.352 ns/day, 17.752 hours/ns, 15.648 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    | 63.526     | 63.526     | 63.526     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06197    | 0.06197    | 0.06197    |   0.0 |  0.10
Output  | 8.6872e-05 | 8.6872e-05 | 8.6872e-05 |   0.0 |  0.00
Modify  | 0.27967    | 0.27967    | 0.27967    |   0.0 |  0.44
Other   |            | 0.03779    |            |       |  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:        477473.0 ave      477473 max      477473 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 477473
Ave neighs/atom = 119.36825
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 = 252.978151186085, Press = 0.898180128838451
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 
   36000   -22738.337   -22738.337   -22868.288   -22868.288    251.39953    251.39953    55260.647    55260.647    551.79892    551.79892 
   37000   -22726.951   -22726.951   -22860.419   -22860.419      258.203      258.203    55320.171    55320.171   -1257.2275   -1257.2275 
Loop time of 63.9672 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.351 ns/day, 17.769 hours/ns, 15.633 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    | 63.588     | 63.588     | 63.588     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061719   | 0.061719   | 0.061719   |   0.0 |  0.10
Output  | 8.6761e-05 | 8.6761e-05 | 8.6761e-05 |   0.0 |  0.00
Modify  | 0.27969    | 0.27969    | 0.27969    |   0.0 |  0.44
Other   |            | 0.03784    |            |       |  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:        477575.0 ave      477575 max      477575 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 477575
Ave neighs/atom = 119.39375
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 = 252.997814495456, Press = 0.945569217107683
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 
   37000   -22726.951   -22726.951   -22860.419   -22860.419      258.203      258.203    55320.171    55320.171   -1257.2275   -1257.2275 
   38000   -22735.908   -22735.908   -22868.564   -22868.564    256.63174    256.63174    55248.572    55248.572    1069.8677    1069.8677 
Loop time of 64.2846 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.344 ns/day, 17.857 hours/ns, 15.556 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    | 63.906     | 63.906     | 63.906     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061672   | 0.061672   | 0.061672   |   0.0 |  0.10
Output  | 8.7123e-05 | 8.7123e-05 | 8.7123e-05 |   0.0 |  0.00
Modify  | 0.2796     | 0.2796     | 0.2796     |   0.0 |  0.43
Other   |            | 0.03775    |            |       |  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:        476510.0 ave      476510 max      476510 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 476510
Ave neighs/atom = 119.12750
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 = 253.056640003159, Press = 1.82629731524724
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 
   38000   -22735.908   -22735.908   -22868.564   -22868.564    256.63174    256.63174    55248.572    55248.572    1069.8677    1069.8677 
   39000   -22731.117   -22731.117   -22866.011   -22866.011    260.96219    260.96219    55249.351    55249.351    1349.1829    1349.1829 
Loop time of 63.6734 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.357 ns/day, 17.687 hours/ns, 15.705 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    | 63.294     | 63.294     | 63.294     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061433   | 0.061433   | 0.061433   |   0.0 |  0.10
Output  | 9.0986e-05 | 9.0986e-05 | 9.0986e-05 |   0.0 |  0.00
Modify  | 0.27966    | 0.27966    | 0.27966    |   0.0 |  0.44
Other   |            | 0.03781    |            |       |  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:        477747.0 ave      477747 max      477747 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 477747
Ave neighs/atom = 119.43675
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 = 253.079850853228, Press = 0.328244387649151
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 
   39000   -22731.117   -22731.117   -22866.011   -22866.011    260.96219    260.96219    55249.351    55249.351    1349.1829    1349.1829 
   40000   -22738.856   -22738.856   -22866.769   -22866.769    247.45707    247.45707    55317.095    55317.095    -2038.607    -2038.607 
Loop time of 63.7842 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    | 0.061514   | 0.061514   | 0.061514   |   0.0 |  0.10
Output  | 8.6777e-05 | 8.6777e-05 | 8.6777e-05 |   0.0 |  0.00
Modify  | 0.27924    | 0.27924    | 0.27924    |   0.0 |  0.44
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:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        477548.0 ave      477548 max      477548 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 477548
Ave neighs/atom = 119.38700
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 = 253.108249300199, Press = 0.947943364276337
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 
   40000   -22738.856   -22738.856   -22866.769   -22866.769    247.45707    247.45707    55317.095    55317.095    -2038.607    -2038.607 
   41000   -22732.219   -22732.219   -22866.429   -22866.429     259.6388     259.6388    55292.958    55292.958   -638.40673   -638.40673 
Loop time of 63.9924 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.350 ns/day, 17.776 hours/ns, 15.627 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    | 63.614     | 63.614     | 63.614     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061558   | 0.061558   | 0.061558   |   0.0 |  0.10
Output  | 8.4101e-05 | 8.4101e-05 | 8.4101e-05 |   0.0 |  0.00
Modify  | 0.27919    | 0.27919    | 0.27919    |   0.0 |  0.44
Other   |            | 0.03735    |            |       |  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:        476679.0 ave      476679 max      476679 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 476679
Ave neighs/atom = 119.16975
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 = 253.12982779313, Press = 1.26695069477963
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 
   41000   -22732.219   -22732.219   -22866.429   -22866.429     259.6388     259.6388    55292.958    55292.958   -638.40673   -638.40673 
   42000   -22738.155   -22738.155   -22868.491   -22868.491    252.14394    252.14394    55284.615    55284.615   -564.55758   -564.55758 
Loop time of 64.0037 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.350 ns/day, 17.779 hours/ns, 15.624 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    | 63.625     | 63.625     | 63.625     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061832   | 0.061832   | 0.061832   |   0.0 |  0.10
Output  | 8.6634e-05 | 8.6634e-05 | 8.6634e-05 |   0.0 |  0.00
Modify  | 0.2798     | 0.2798     | 0.2798     |   0.0 |  0.44
Other   |            | 0.03724    |            |       |  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:        477065.0 ave      477065 max      477065 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 477065
Ave neighs/atom = 119.26625
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 = 253.147336770946, Press = 1.01415614079926
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 
   42000   -22738.155   -22738.155   -22868.491   -22868.491    252.14394    252.14394    55284.615    55284.615   -564.55758   -564.55758 
   43000   -22732.878   -22732.878   -22866.061   -22866.061    257.65078    257.65078    55264.542    55264.542    592.75918    592.75918 
Loop time of 64.2188 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.345 ns/day, 17.839 hours/ns, 15.572 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    | 63.841     | 63.841     | 63.841     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061518   | 0.061518   | 0.061518   |   0.0 |  0.10
Output  | 8.4311e-05 | 8.4311e-05 | 8.4311e-05 |   0.0 |  0.00
Modify  | 0.27891    | 0.27891    | 0.27891    |   0.0 |  0.43
Other   |            | 0.03731    |            |       |  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:        477267.0 ave      477267 max      477267 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 477267
Ave neighs/atom = 119.31675
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 = 253.168274307136, Press = 0.908799800862935
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 
   43000   -22732.878   -22732.878   -22866.061   -22866.061    257.65078    257.65078    55264.542    55264.542    592.75918    592.75918 
   44000   -22740.443   -22740.443   -22867.829   -22867.829     246.4376     246.4376    55229.728    55229.728    1963.0298    1963.0298 
Loop time of 64.1607 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.347 ns/day, 17.822 hours/ns, 15.586 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    | 63.782     | 63.782     | 63.782     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062208   | 0.062208   | 0.062208   |   0.0 |  0.10
Output  | 8.6019e-05 | 8.6019e-05 | 8.6019e-05 |   0.0 |  0.00
Modify  | 0.27881    | 0.27881    | 0.27881    |   0.0 |  0.43
Other   |            | 0.0373     |            |       |  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:        477457.0 ave      477457 max      477457 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 477457
Ave neighs/atom = 119.36425
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
55274.5105846123

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0