# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# 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 4.070110480487348*${_u_distance}
variable latticeconst_converted equal 4.070110480487348*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.07011048048735
Lattice spacing in x,y,z = 4.07011 4.07011 4.07011
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.7011 40.7011 40.7011)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000447035 secs

variable mass_converted equal 196.96655*${_u_mass}
variable mass_converted equal 196.96655*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_GrocholaRusso_2005_Au__MO_557267801129_000
pair_coeff    * * Au
mass          1 ${mass_converted}
mass          1 196.96655

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 67424.6334437106    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67424.6334437106/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67424.6334437106/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 67424.6334437106/(1*1*${_u_distance})
variable      V0_metal equal 67424.6334437106/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 67424.6334437106*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 67424.6334437106 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
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -15524.663   -15524.663   -15696.872   -15696.872       333.15       333.15    67424.633    67424.633    2728.0196    2728.0196 
    1000    -15332.33    -15332.33   -15510.106   -15510.106    343.92016    343.92016    67649.689    67649.689    3125.0051    3125.0051 
Loop time of 15.3047 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.645 ns/day, 4.251 hours/ns, 65.339 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.949     | 14.949     | 14.949     |   0.0 | 97.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059253   | 0.059253   | 0.059253   |   0.0 |  0.39
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.27698    | 0.27698    | 0.27698    |   0.0 |  1.81
Other   |            | 0.01978    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  344000 ave 344000 max 344000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 344000
Ave neighs/atom = 86
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -15332.33    -15332.33   -15510.106   -15510.106    343.92016    343.92016    67649.689    67649.689    3125.0051    3125.0051 
    2000   -15351.417   -15351.417   -15527.235   -15527.235    340.13204    340.13204    67706.221    67706.221    141.86371    141.86371 
Loop time of 15.3409 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.632 ns/day, 4.261 hours/ns, 65.185 timesteps/s
58.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.97      | 14.97      | 14.97      |   0.0 | 97.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040667   | 0.040667   | 0.040667   |   0.0 |  0.27
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.31027    | 0.31027    | 0.31027    |   0.0 |  2.02
Other   |            | 0.02005    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  379240 ave 379240 max 379240 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 379240
Ave neighs/atom = 94.81
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -15351.417   -15351.417   -15527.235   -15527.235    340.13204    340.13204    67706.221    67706.221    141.86371    141.86371 
    3000   -15349.523   -15349.523   -15519.112   -15519.112    328.08001    328.08001    67719.992    67719.992      113.488      113.488 
Loop time of 17.9563 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.812 ns/day, 4.988 hours/ns, 55.691 timesteps/s
50.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.557     | 17.557     | 17.557     |   0.0 | 97.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079498   | 0.079498   | 0.079498   |   0.0 |  0.44
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.27916    | 0.27916    | 0.27916    |   0.0 |  1.55
Other   |            | 0.04011    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  375282 ave 375282 max 375282 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 375282
Ave neighs/atom = 93.8205
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -15349.523   -15349.523   -15519.112   -15519.112    328.08001    328.08001    67719.992    67719.992      113.488      113.488 
    4000    -15344.29    -15344.29   -15522.092   -15522.092    343.96856    343.96856    67768.163    67768.163   -1191.5611   -1191.5611 
Loop time of 17.6809 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.887 ns/day, 4.911 hours/ns, 56.558 timesteps/s
51.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.279     | 17.279     | 17.279     |   0.0 | 97.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054669   | 0.054669   | 0.054669   |   0.0 |  0.31
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.32679    | 0.32679    | 0.32679    |   0.0 |  1.85
Other   |            | 0.0202     |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  376628 ave 376628 max 376628 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 376628
Ave neighs/atom = 94.157
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -15344.29    -15344.29   -15522.092   -15522.092    343.96856    343.96856    67768.163    67768.163   -1191.5611   -1191.5611 
    5000   -15349.989   -15349.989   -15522.353   -15522.353    333.45061    333.45061    67689.198    67689.198    887.80765    887.80765 
Loop time of 21.5398 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.011 ns/day, 5.983 hours/ns, 46.426 timesteps/s
42.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.059     | 21.059     | 21.059     |   0.0 | 97.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079911   | 0.079911   | 0.079911   |   0.0 |  0.37
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.34074    | 0.34074    | 0.34074    |   0.0 |  1.58
Other   |            | 0.06012    |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  375694 ave 375694 max 375694 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 375694
Ave neighs/atom = 93.9235
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 = 329.82802419972, Press = -41.2024276893881
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -15349.989   -15349.989   -15522.353   -15522.353    333.45061    333.45061    67689.198    67689.198    887.80765    887.80765 
    6000   -15349.204   -15349.204   -15520.094   -15520.094    330.59733    330.59733    67736.539    67736.539   -133.60136   -133.60136 
Loop time of 20.9758 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.119 ns/day, 5.827 hours/ns, 47.674 timesteps/s
43.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.391     | 20.391     | 20.391     |   0.0 | 97.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16003    | 0.16003    | 0.16003    |   0.0 |  0.76
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.34466    | 0.34466    | 0.34466    |   0.0 |  1.64
Other   |            | 0.08015    |            |       |  0.38

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  376412 ave 376412 max 376412 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 376412
Ave neighs/atom = 94.103
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 = 333.674879616833, Press = 15.2252894511247
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -15349.204   -15349.204   -15520.094   -15520.094    330.59733    330.59733    67736.539    67736.539   -133.60136   -133.60136 
    7000   -15346.862   -15346.862   -15520.094   -15520.094    335.12942    335.12942    67790.052    67790.052   -1750.2801   -1750.2801 
Loop time of 19.6734 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.392 ns/day, 5.465 hours/ns, 50.830 timesteps/s
46.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.099     | 19.099     | 19.099     |   0.0 | 97.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13014    | 0.13014    | 0.13014    |   0.0 |  0.66
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.38453    | 0.38453    | 0.38453    |   0.0 |  1.95
Other   |            | 0.06011    |            |       |  0.31

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  375932 ave 375932 max 375932 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 375932
Ave neighs/atom = 93.983
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 = 333.157348909457, Press = -18.0933974656939
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -15346.862   -15346.862   -15520.094   -15520.094    335.12942    335.12942    67790.052    67790.052   -1750.2801   -1750.2801 
    8000   -15350.838   -15350.838   -15521.294   -15521.294    329.75863    329.75863    67733.527    67733.527   -152.68573   -152.68573 
Loop time of 20.7323 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.167 ns/day, 5.759 hours/ns, 48.234 timesteps/s
43.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.275     | 20.275     | 20.275     |   0.0 | 97.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079505   | 0.079505   | 0.079505   |   0.0 |  0.38
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.33794    | 0.33794    | 0.33794    |   0.0 |  1.63
Other   |            | 0.04017    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  375678 ave 375678 max 375678 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 375678
Ave neighs/atom = 93.9195
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 = 333.056776009097, Press = -11.1180610139717
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -15350.838   -15350.838   -15521.294   -15521.294    329.75863    329.75863    67733.527    67733.527   -152.68573   -152.68573 
    9000   -15353.249   -15353.249    -15520.68    -15520.68    323.90662    323.90662    67710.188    67710.188    393.99858    393.99858 
Loop time of 20.7665 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.161 ns/day, 5.768 hours/ns, 48.154 timesteps/s
43.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.125     | 20.125     | 20.125     |   0.0 | 96.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086833   | 0.086833   | 0.086833   |   0.0 |  0.42
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.48463    | 0.48463    | 0.48463    |   0.0 |  2.33
Other   |            | 0.06986    |            |       |  0.34

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  375732 ave 375732 max 375732 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 375732
Ave neighs/atom = 93.933
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 = 332.573994259745, Press = 1.98526590077713
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -15353.249   -15353.249    -15520.68    -15520.68    323.90662    323.90662    67710.188    67710.188    393.99858    393.99858 
   10000   -15348.021   -15348.021   -15522.002   -15522.002    336.57729    336.57729    67780.695    67780.695   -1636.7999   -1636.7999 
Loop time of 21.8031 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.963 ns/day, 6.056 hours/ns, 45.865 timesteps/s
41.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.387     | 21.387     | 21.387     |   0.0 | 98.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079688   | 0.079688   | 0.079688   |   0.0 |  0.37
Output  | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 |   0.0 |  0.00
Modify  | 0.29647    | 0.29647    | 0.29647    |   0.0 |  1.36
Other   |            | 0.04007    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  376028 ave 376028 max 376028 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 376028
Ave neighs/atom = 94.007
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 = 332.722057307446, Press = -6.17432066501822
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -15348.021   -15348.021   -15522.002   -15522.002    336.57729    336.57729    67780.695    67780.695   -1636.7999   -1636.7999 
   11000   -15346.297   -15346.297   -15518.944   -15518.944    333.99714    333.99714    67686.397    67686.397    1182.5764    1182.5764 
Loop time of 20.6184 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.190 ns/day, 5.727 hours/ns, 48.500 timesteps/s
43.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.018     | 20.018     | 20.018     |   0.0 | 97.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10506    | 0.10506    | 0.10506    |   0.0 |  0.51
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.40532    | 0.40532    | 0.40532    |   0.0 |  1.97
Other   |            | 0.09026    |            |       |  0.44

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  375544 ave 375544 max 375544 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 375544
Ave neighs/atom = 93.886
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 = 332.810164975719, Press = -6.7301035665321
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -15346.297   -15346.297   -15518.944   -15518.944    333.99714    333.99714    67686.397    67686.397    1182.5764    1182.5764 
   12000   -15352.477   -15352.477   -15519.365   -15519.365    322.85652    322.85652    67755.127    67755.127   -790.99898   -790.99898 
Loop time of 20.0442 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.310 ns/day, 5.568 hours/ns, 49.890 timesteps/s
45.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.53      | 19.53      | 19.53      |   0.0 | 97.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089735   | 0.089735   | 0.089735   |   0.0 |  0.45
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.35412    | 0.35412    | 0.35412    |   0.0 |  1.77
Other   |            | 0.07034    |            |       |  0.35

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  377570 ave 377570 max 377570 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 377570
Ave neighs/atom = 94.3925
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 = 332.709003863495, Press = -2.18582585861182
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -15352.477   -15352.477   -15519.365   -15519.365    322.85652    322.85652    67755.127    67755.127   -790.99898   -790.99898 
   13000   -15351.098   -15351.098   -15520.388   -15520.388    327.50382    327.50382        67753        67753    -652.5346    -652.5346 
Loop time of 19.26 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.486 ns/day, 5.350 hours/ns, 51.921 timesteps/s
46.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.733     | 18.733     | 18.733     |   0.0 | 97.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0999     | 0.0999     | 0.0999     |   0.0 |  0.52
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.36642    | 0.36642    | 0.36642    |   0.0 |  1.90
Other   |            | 0.06032    |            |       |  0.31

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  376194 ave 376194 max 376194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 376194
Ave neighs/atom = 94.0485
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 = 332.733166011456, Press = -0.995348876331748
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -15351.098   -15351.098   -15520.388   -15520.388    327.50382    327.50382        67753        67753    -652.5346    -652.5346 
   14000   -15343.174   -15343.174   -15517.762   -15517.762    337.75229    337.75229    67840.538    67840.538   -2819.8595   -2819.8595 
Loop time of 19.5636 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.416 ns/day, 5.434 hours/ns, 51.115 timesteps/s
46.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.099     | 19.099     | 19.099     |   0.0 | 97.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080043   | 0.080043   | 0.080043   |   0.0 |  0.41
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.34452    | 0.34452    | 0.34452    |   0.0 |  1.76
Other   |            | 0.04009    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  375622 ave 375622 max 375622 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 375622
Ave neighs/atom = 93.9055
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 = 332.878711013339, Press = -4.29644190928404
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -15343.174   -15343.174   -15517.762   -15517.762    337.75229    337.75229    67840.538    67840.538   -2819.8595   -2819.8595 
   15000   -15354.422   -15354.422   -15520.634   -15520.634    321.54929    321.54929    67736.004    67736.004   -315.44797   -315.44797 
Loop time of 19.7685 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.371 ns/day, 5.491 hours/ns, 50.586 timesteps/s
45.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.255     | 19.255     | 19.255     |   0.0 | 97.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14842    | 0.14842    | 0.14842    |   0.0 |  0.75
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.32476    | 0.32476    | 0.32476    |   0.0 |  1.64
Other   |            | 0.04016    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  375324 ave 375324 max 375324 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 375324
Ave neighs/atom = 93.831
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 = 332.881151981693, Press = -4.79925351629763
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -15354.422   -15354.422   -15520.634   -15520.634    321.54929    321.54929    67736.004    67736.004   -315.44797   -315.44797 
   16000   -15345.469   -15345.469   -15518.375   -15518.375    334.49758    334.49758    67767.204    67767.204   -1011.9559   -1011.9559 
Loop time of 18.6478 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.633 ns/day, 5.180 hours/ns, 53.626 timesteps/s
48.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.241     | 18.241     | 18.241     |   0.0 | 97.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099701   | 0.099701   | 0.099701   |   0.0 |  0.53
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.28654    | 0.28654    | 0.28654    |   0.0 |  1.54
Other   |            | 0.02002    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  376190 ave 376190 max 376190 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 376190
Ave neighs/atom = 94.0475
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 = 332.80666459382, Press = 1.31182371072508
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -15345.469   -15345.469   -15518.375   -15518.375    334.49758    334.49758    67767.204    67767.204   -1011.9559   -1011.9559 
   17000   -15348.702   -15348.702   -15521.155   -15521.155    333.62338    333.62338    67719.868    67719.868    165.74025    165.74025 
Loop time of 18.2342 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.738 ns/day, 5.065 hours/ns, 54.842 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.658     | 17.658     | 17.658     |   0.0 | 96.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090171   | 0.090171   | 0.090171   |   0.0 |  0.49
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.40588    | 0.40588    | 0.40588    |   0.0 |  2.23
Other   |            | 0.08042    |            |       |  0.44

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  375978 ave 375978 max 375978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 375978
Ave neighs/atom = 93.9945
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 = 332.926173836438, Press = -3.50214680194347
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -15348.702   -15348.702   -15521.155   -15521.155    333.62338    333.62338    67719.868    67719.868    165.74025    165.74025 
   18000   -15344.817   -15344.817   -15518.145   -15518.145    335.31443    335.31443    67754.586    67754.586   -632.63903   -632.63903 
Loop time of 17.5155 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.933 ns/day, 4.865 hours/ns, 57.092 timesteps/s
51.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.151     | 17.151     | 17.151     |   0.0 | 97.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081632   | 0.081632   | 0.081632   |   0.0 |  0.47
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.26293    | 0.26293    | 0.26293    |   0.0 |  1.50
Other   |            | 0.02006    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  376352 ave 376352 max 376352 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 376352
Ave neighs/atom = 94.088
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 = 332.989600270039, Press = -1.80419572182556
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -15344.817   -15344.817   -15518.145   -15518.145    335.31443    335.31443    67754.586    67754.586   -632.63903   -632.63903 
   19000   -15349.391   -15349.391   -15522.839   -15522.839    335.54822    335.54822    67614.544    67614.544     3051.661     3051.661 
Loop time of 15.4496 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.592 ns/day, 4.292 hours/ns, 64.727 timesteps/s
58.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.985     | 14.985     | 14.985     |   0.0 | 96.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099491   | 0.099491   | 0.099491   |   0.0 |  0.64
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.265      | 0.265      | 0.265      |   0.0 |  1.72
Other   |            | 0.09982    |            |       |  0.65

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  376668 ave 376668 max 376668 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 376668
Ave neighs/atom = 94.167
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 = 332.915292773179, Press = -0.584123105150051
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -15349.391   -15349.391   -15522.839   -15522.839    335.54822    335.54822    67614.544    67614.544     3051.661     3051.661 
   20000   -15348.317   -15348.317   -15520.983   -15520.983    334.03418    334.03418    67761.576    67761.576   -1059.1275   -1059.1275 
Loop time of 15.1662 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.697 ns/day, 4.213 hours/ns, 65.936 timesteps/s
59.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.802     | 14.802     | 14.802     |   0.0 | 97.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040213   | 0.040213   | 0.040213   |   0.0 |  0.27
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.28431    | 0.28431    | 0.28431    |   0.0 |  1.87
Other   |            | 0.03994    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  377294 ave 377294 max 377294 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 377294
Ave neighs/atom = 94.3235
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 = 332.79393955426, Press = -1.17116746398205
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -15348.317   -15348.317   -15520.983   -15520.983    334.03418    334.03418    67761.576    67761.576   -1059.1275   -1059.1275 
   21000   -15348.884   -15348.884   -15520.773   -15520.773    332.53108    332.53108     67670.81     67670.81     1648.276     1648.276 
Loop time of 14.7235 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.868 ns/day, 4.090 hours/ns, 67.918 timesteps/s
61.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.309     | 14.309     | 14.309     |   0.0 | 97.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050344   | 0.050344   | 0.050344   |   0.0 |  0.34
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.34367    | 0.34367    | 0.34367    |   0.0 |  2.33
Other   |            | 0.02013    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  375796 ave 375796 max 375796 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 375796
Ave neighs/atom = 93.949
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 = 332.819062510814, Press = -1.03980795953199
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -15348.884   -15348.884   -15520.773   -15520.773    332.53108    332.53108     67670.81     67670.81     1648.276     1648.276 
   22000   -15351.472   -15351.472   -15520.873   -15520.873    327.71667    327.71667    67743.239    67743.239   -507.75323   -507.75323 
Loop time of 15.6675 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.515 ns/day, 4.352 hours/ns, 63.826 timesteps/s
57.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.334     | 15.334     | 15.334     |   0.0 | 97.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080363   | 0.080363   | 0.080363   |   0.0 |  0.51
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.22313    | 0.22313    | 0.22313    |   0.0 |  1.42
Other   |            | 0.02981    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  376700 ave 376700 max 376700 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 376700
Ave neighs/atom = 94.175
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 = 332.743714122482, Press = 1.83917122079728
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -15351.472   -15351.472   -15520.873   -15520.873    327.71667    327.71667    67743.239    67743.239   -507.75323   -507.75323 
   23000     -15346.3     -15346.3    -15516.98    -15516.98    330.19178    330.19178    67732.264    67732.264    21.649971    21.649971 
Loop time of 14.7469 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.859 ns/day, 4.096 hours/ns, 67.811 timesteps/s
59.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.386     | 14.386     | 14.386     |   0.0 | 97.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059366   | 0.059366   | 0.059366   |   0.0 |  0.40
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.28198    | 0.28198    | 0.28198    |   0.0 |  1.91
Other   |            | 0.01958    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  376210 ave 376210 max 376210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 376210
Ave neighs/atom = 94.0525
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 = 332.608451253199, Press = -1.83147577936393
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000     -15346.3     -15346.3    -15516.98    -15516.98    330.19178    330.19178    67732.264    67732.264    21.649971    21.649971 
   24000   -15351.293   -15351.293   -15520.132   -15520.132    326.63042    326.63042    67701.327    67701.327    596.72451    596.72451 
Loop time of 13.6196 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.344 ns/day, 3.783 hours/ns, 73.424 timesteps/s
65.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.306     | 13.306     | 13.306     |   0.0 | 97.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071536   | 0.071536   | 0.071536   |   0.0 |  0.53
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.22207    | 0.22207    | 0.22207    |   0.0 |  1.63
Other   |            | 0.01983    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  376778 ave 376778 max 376778 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 376778
Ave neighs/atom = 94.1945
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 = 332.695158419226, Press = -0.52254684897091
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -15351.293   -15351.293   -15520.132   -15520.132    326.63042    326.63042    67701.327    67701.327    596.72451    596.72451 
   25000   -15343.305   -15343.305   -15518.469   -15518.469    338.86596    338.86596    67740.657    67740.657   -346.00434   -346.00434 
Loop time of 12.2967 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.026 ns/day, 3.416 hours/ns, 81.322 timesteps/s
72.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.945     | 11.945     | 11.945     |   0.0 | 97.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0395     | 0.0395     | 0.0395     |   0.0 |  0.32
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.27224    | 0.27224    | 0.27224    |   0.0 |  2.21
Other   |            | 0.03979    |            |       |  0.32

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  376832 ave 376832 max 376832 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 376832
Ave neighs/atom = 94.208
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 = 332.747378336284, Press = -1.53650915403391
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -15343.305   -15343.305   -15518.469   -15518.469    338.86596    338.86596    67740.657    67740.657   -346.00434   -346.00434 
   26000   -15349.945   -15349.945   -15521.692   -15521.692    332.25753    332.25753    67715.417    67715.417    189.96518    189.96518 
Loop time of 13.6753 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.318 ns/day, 3.799 hours/ns, 73.125 timesteps/s
66.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.332     | 13.332     | 13.332     |   0.0 | 97.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059763   | 0.059763   | 0.059763   |   0.0 |  0.44
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.24326    | 0.24326    | 0.24326    |   0.0 |  1.78
Other   |            | 0.0401     |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  376542 ave 376542 max 376542 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 376542
Ave neighs/atom = 94.1355
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 = 332.751678043041, Press = -0.957164396142857
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -15349.945   -15349.945   -15521.692   -15521.692    332.25753    332.25753    67715.417    67715.417    189.96518    189.96518 
   27000   -15345.823   -15345.823   -15519.487   -15519.487    335.96488    335.96488    67751.691    67751.691   -545.31812   -545.31812 
Loop time of 13.6428 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.333 ns/day, 3.790 hours/ns, 73.299 timesteps/s
65.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.19      | 13.19      | 13.19      |   0.0 | 96.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049388   | 0.049388   | 0.049388   |   0.0 |  0.36
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.36394    | 0.36394    | 0.36394    |   0.0 |  2.67
Other   |            | 0.03976    |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  376562 ave 376562 max 376562 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 376562
Ave neighs/atom = 94.1405
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 = 332.72051561542, Press = -0.799610598363905
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -15345.823   -15345.823   -15519.487   -15519.487    335.96488    335.96488    67751.691    67751.691   -545.31812   -545.31812 
   28000   -15346.339   -15346.339   -15519.121   -15519.121    334.25952    334.25952    67638.416    67638.416     2526.926     2526.926 
Loop time of 11.9107 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.254 ns/day, 3.309 hours/ns, 83.958 timesteps/s
74.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.569     | 11.569     | 11.569     |   0.0 | 97.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059791   | 0.059791   | 0.059791   |   0.0 |  0.50
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.24221    | 0.24221    | 0.24221    |   0.0 |  2.03
Other   |            | 0.03966    |            |       |  0.33

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  375862 ave 375862 max 375862 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 375862
Ave neighs/atom = 93.9655
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 = 332.805986581348, Press = 0.188812109943622
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -15346.339   -15346.339   -15519.121   -15519.121    334.25952    334.25952    67638.416    67638.416     2526.926     2526.926 
   29000   -15346.869   -15346.869   -15520.432   -15520.432    335.76959    335.76959    67763.001    67763.001   -1083.9352   -1083.9352 
Loop time of 11.9235 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.246 ns/day, 3.312 hours/ns, 83.868 timesteps/s
74.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.637     | 11.637     | 11.637     |   0.0 | 97.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039749   | 0.039749   | 0.039749   |   0.0 |  0.33
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.2258     | 0.2258     | 0.2258     |   0.0 |  1.89
Other   |            | 0.02052    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  377980 ave 377980 max 377980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 377980
Ave neighs/atom = 94.495
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 = 332.7901966131, Press = 0.864983463565649
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -15346.869   -15346.869   -15520.432   -15520.432    335.76959    335.76959    67763.001    67763.001   -1083.9352   -1083.9352 
   30000   -15347.651   -15347.651   -15517.535   -15517.535    328.65348    328.65348    67686.809    67686.809    1275.8852    1275.8852 
Loop time of 11.9607 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.224 ns/day, 3.322 hours/ns, 83.607 timesteps/s
74.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.66      | 11.66      | 11.66      |   0.0 | 97.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039728   | 0.039728   | 0.039728   |   0.0 |  0.33
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.22119    | 0.22119    | 0.22119    |   0.0 |  1.85
Other   |            | 0.04001    |            |       |  0.33

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  375750 ave 375750 max 375750 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 375750
Ave neighs/atom = 93.9375
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 = 332.838129316947, Press = -2.07343637704565
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -15347.651   -15347.651   -15517.535   -15517.535    328.65348    328.65348    67686.809    67686.809    1275.8852    1275.8852 
   31000   -15343.682   -15343.682   -15520.864   -15520.864    342.77024    342.77024    67749.368    67749.368   -624.98148   -624.98148 
Loop time of 12.764 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.769 ns/day, 3.546 hours/ns, 78.345 timesteps/s
70.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.492     | 12.492     | 12.492     |   0.0 | 97.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039136   | 0.039136   | 0.039136   |   0.0 |  0.31
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.203      | 0.203      | 0.203      |   0.0 |  1.59
Other   |            | 0.02994    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  377496 ave 377496 max 377496 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 377496
Ave neighs/atom = 94.374
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 = 332.78054980331, Press = -1.3808347165874
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -15343.682   -15343.682   -15520.864   -15520.864    342.77024    342.77024    67749.368    67749.368   -624.98148   -624.98148 
   32000   -15346.099   -15346.099   -15516.855   -15516.855    330.34032    330.34032    67699.049    67699.049    1060.2232    1060.2232 
Loop time of 11.7852 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.331 ns/day, 3.274 hours/ns, 84.852 timesteps/s
75.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.484     | 11.484     | 11.484     |   0.0 | 97.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05925    | 0.05925    | 0.05925    |   0.0 |  0.50
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.22228    | 0.22228    | 0.22228    |   0.0 |  1.89
Other   |            | 0.0196     |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  375790 ave 375790 max 375790 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 375790
Ave neighs/atom = 93.9475
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 = 332.865198820833, Press = -0.261013341986325
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -15346.099   -15346.099   -15516.855   -15516.855    330.34032    330.34032    67699.049    67699.049    1060.2232    1060.2232 
   33000   -15348.445   -15348.445   -15523.403   -15523.403    338.46792    338.46792    67783.986    67783.986   -1720.5845   -1720.5845 
Loop time of 15.6326 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.527 ns/day, 4.342 hours/ns, 63.969 timesteps/s
57.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.227     | 15.227     | 15.227     |   0.0 | 97.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060236   | 0.060236   | 0.060236   |   0.0 |  0.39
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.32542    | 0.32542    | 0.32542    |   0.0 |  2.08
Other   |            | 0.02006    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  377348 ave 377348 max 377348 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 377348
Ave neighs/atom = 94.337
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 = 332.890083560844, Press = -0.825513711131837
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -15348.445   -15348.445   -15523.403   -15523.403    338.46792    338.46792    67783.986    67783.986   -1720.5845   -1720.5845 
   34000   -15356.413   -15356.413   -15524.175   -15524.175    324.54688    324.54688    67631.828    67631.828    2284.8381    2284.8381 
Loop time of 17.3397 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.983 ns/day, 4.817 hours/ns, 57.671 timesteps/s
52.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.9       | 16.9       | 16.9       |   0.0 | 97.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070127   | 0.070127   | 0.070127   |   0.0 |  0.40
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.28923    | 0.28923    | 0.28923    |   0.0 |  1.67
Other   |            | 0.08024    |            |       |  0.46

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  374994 ave 374994 max 374994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374994
Ave neighs/atom = 93.7485
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 = 332.897539560056, Press = -1.3579251101125
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -15356.413   -15356.413   -15524.175   -15524.175    324.54688    324.54688    67631.828    67631.828    2284.8381    2284.8381 
   35000    -15350.32    -15350.32   -15521.451   -15521.451    331.06388    331.06388    67732.502    67732.502   -143.26487   -143.26487 
Loop time of 16.4239 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.261 ns/day, 4.562 hours/ns, 60.887 timesteps/s
54.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.024     | 16.024     | 16.024     |   0.0 | 97.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080178   | 0.080178   | 0.080178   |   0.0 |  0.49
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.27924    | 0.27924    | 0.27924    |   0.0 |  1.70
Other   |            | 0.03997    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  377306 ave 377306 max 377306 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 377306
Ave neighs/atom = 94.3265
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 = 332.863189308925, Press = 0.659558270743717
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000    -15350.32    -15350.32   -15521.451   -15521.451    331.06388    331.06388    67732.502    67732.502   -143.26487   -143.26487 
   36000   -15345.325   -15345.325   -15519.262   -15519.262    336.49366    336.49366    67756.549    67756.549   -724.40665   -724.40665 
Loop time of 15.0712 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.733 ns/day, 4.186 hours/ns, 66.352 timesteps/s
59.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.667     | 14.667     | 14.667     |   0.0 | 97.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12001    | 0.12001    | 0.12001    |   0.0 |  0.80
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.24395    | 0.24395    | 0.24395    |   0.0 |  1.62
Other   |            | 0.04001    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  375950 ave 375950 max 375950 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 375950
Ave neighs/atom = 93.9875
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 = 332.922926761864, Press = -0.650799464849439
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -15345.325   -15345.325   -15519.262   -15519.262    336.49366    336.49366    67756.549    67756.549   -724.40665   -724.40665 
   37000    -15344.54    -15344.54   -15516.151   -15516.151    331.99183    331.99183    67689.648    67689.648    1246.4691    1246.4691 
Loop time of 16.5904 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.208 ns/day, 4.608 hours/ns, 60.276 timesteps/s
53.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.147     | 16.147     | 16.147     |   0.0 | 97.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079297   | 0.079297   | 0.079297   |   0.0 |  0.48
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.34362    | 0.34362    | 0.34362    |   0.0 |  2.07
Other   |            | 0.01999    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  375576 ave 375576 max 375576 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 375576
Ave neighs/atom = 93.894
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 = 332.95508817147, Press = -1.62041890597764
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000    -15344.54    -15344.54   -15516.151   -15516.151    331.99183    331.99183    67689.648    67689.648    1246.4691    1246.4691 
   38000   -15349.171   -15349.171   -15521.424   -15521.424    333.23671    333.23671    67741.882    67741.882   -303.55859   -303.55859 
Loop time of 17.3098 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.991 ns/day, 4.808 hours/ns, 57.771 timesteps/s
52.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.932     | 16.932     | 16.932     |   0.0 | 97.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080028   | 0.080028   | 0.080028   |   0.0 |  0.46
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.27403    | 0.27403    | 0.27403    |   0.0 |  1.58
Other   |            | 0.02383    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  377560 ave 377560 max 377560 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 377560
Ave neighs/atom = 94.39
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 = 332.939287790243, Press = 0.00881240807095454
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -15349.171   -15349.171   -15521.424   -15521.424    333.23671    333.23671    67741.882    67741.882   -303.55859   -303.55859 
   39000   -15344.601   -15344.601   -15519.861   -15519.861     339.0526     339.0526    67742.688    67742.688   -452.39805   -452.39805 
Loop time of 15.6112 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.534 ns/day, 4.336 hours/ns, 64.057 timesteps/s
57.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.168     | 15.168     | 15.168     |   0.0 | 97.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11983    | 0.11983    | 0.11983    |   0.0 |  0.77
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.28349    | 0.28349    | 0.28349    |   0.0 |  1.82
Other   |            | 0.04015    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  375656 ave 375656 max 375656 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 375656
Ave neighs/atom = 93.914
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 = 332.942368454251, Press = -2.0809949427556
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -15344.601   -15344.601   -15519.861   -15519.861     339.0526     339.0526    67742.688    67742.688   -452.39805   -452.39805 
   40000   -15347.927   -15347.927    -15523.11    -15523.11    338.90268    338.90268     67690.74     67690.74    888.55932    888.55932 
Loop time of 16.6056 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.203 ns/day, 4.613 hours/ns, 60.220 timesteps/s
54.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.196     | 16.196     | 16.196     |   0.0 | 97.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040286   | 0.040286   | 0.040286   |   0.0 |  0.24
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.34936    | 0.34936    | 0.34936    |   0.0 |  2.10
Other   |            | 0.02013    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  376668 ave 376668 max 376668 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 376668
Ave neighs/atom = 94.167
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
67726.8046341996

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0