# 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 5.666074258089072*${_u_distance}
variable latticeconst_converted equal 5.666074258089072*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  5.66607425808907
Lattice spacing in x,y,z = 5.66607 5.66607 5.66607
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (56.6607 56.6607 56.6607)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.0104201 secs

variable mass_converted equal 232.0381*${_u_mass}
variable mass_converted equal 232.0381*1

# specify which KIM Model to use
pair_style    kim LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
pair_coeff    * * Th
mass          1 ${mass_converted}
mass          1 232.0381

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 181905.900235895    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 181905.900235895/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 181905.900235895/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 181905.900235895/(1*1*${_u_distance})
variable      V0_metal equal 181905.900235895/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 181905.900235895*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 181905.900235895 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 = 20.5307
  ghost atom cutoff = 20.5307
  binsize = 10.2653, bins = 6 6 6
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 20.5307
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 18.26 | 18.26 | 18.26 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -76852.239   -76852.239   -77024.448   -77024.448       333.15       333.15     181905.9     181905.9    1011.3015    1011.3015 
    1000   -76672.391   -76672.391   -76850.139   -76850.139    343.86528    343.86528    182129.16    182129.16    2338.7669    2338.7669 
Loop time of 54.4668 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.586 ns/day, 15.130 hours/ns, 18.360 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.66      | 53.66      | 53.66      |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20303    | 0.20303    | 0.20303    |   0.0 |  0.37
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.49762    | 0.49762    | 0.49762    |   0.0 |  0.91
Other   |            | 0.1059     |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.16e+06 ave 3.16e+06 max 3.16e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3160000
Ave neighs/atom = 790
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) = 18.26 | 18.26 | 18.26 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -76672.391   -76672.391   -76850.139   -76850.139    343.86528    343.86528    182129.16    182129.16    2338.7669    2338.7669 
    2000   -76680.167   -76680.167   -76852.052   -76852.052    332.52367    332.52367    182166.49    182166.49    1101.3328    1101.3328 
Loop time of 57.7661 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.496 ns/day, 16.046 hours/ns, 17.311 timesteps/s
37.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.89      | 56.89      | 56.89      |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22181    | 0.22181    | 0.22181    |   0.0 |  0.38
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.56815    | 0.56815    | 0.56815    |   0.0 |  0.98
Other   |            | 0.0859     |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15897e+06 ave 3.15897e+06 max 3.15897e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3158970
Ave neighs/atom = 789.742
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) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -76680.167   -76680.167   -76852.052   -76852.052    332.52367    332.52367    182166.49    182166.49    1101.3328    1101.3328 
    3000   -76681.334   -76681.334    -76853.06    -76853.06    332.21525    332.21525    182251.85    182251.85    -1525.399    -1525.399 
Loop time of 58.335 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.481 ns/day, 16.204 hours/ns, 17.142 timesteps/s
38.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.679     | 57.679     | 57.679     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18197    | 0.18197    | 0.18197    |   0.0 |  0.31
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.38823    | 0.38823    | 0.38823    |   0.0 |  0.67
Other   |            | 0.08595    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15914e+06 ave 3.15914e+06 max 3.15914e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3159138
Ave neighs/atom = 789.784
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) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -76681.334   -76681.334    -76853.06    -76853.06    332.21525    332.21525    182251.85    182251.85    -1525.399    -1525.399 
    4000   -76676.157   -76676.157   -76847.026   -76847.026    330.55738    330.55738    182144.83    182144.83    1974.8891    1974.8891 
Loop time of 57.704 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.497 ns/day, 16.029 hours/ns, 17.330 timesteps/s
38.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.815     | 56.815     | 56.815     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28169    | 0.28169    | 0.28169    |   0.0 |  0.49
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.53006    | 0.53006    | 0.53006    |   0.0 |  0.92
Other   |            | 0.07725    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15882e+06 ave 3.15882e+06 max 3.15882e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3158820
Ave neighs/atom = 789.705
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) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -76676.157   -76676.157   -76847.026   -76847.026    330.55738    330.55738    182144.83    182144.83    1974.8891    1974.8891 
    5000    -76682.39    -76682.39   -76855.704   -76855.704    335.28802    335.28802    182286.02    182286.02   -2651.7939   -2651.7939 
Loop time of 54.8641 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.575 ns/day, 15.240 hours/ns, 18.227 timesteps/s
40.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.174     | 54.174     | 54.174     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25544    | 0.25544    | 0.25544    |   0.0 |  0.47
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.34879    | 0.34879    | 0.34879    |   0.0 |  0.64
Other   |            | 0.08594    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15901e+06 ave 3.15901e+06 max 3.15901e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3159010
Ave neighs/atom = 789.753
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 = 329.328402318792, Press = -108.217502139895
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    -76682.39    -76682.39   -76855.704   -76855.704    335.28802    335.28802    182286.02    182286.02   -2651.7939   -2651.7939 
    6000   -76676.256   -76676.256   -76846.062   -76846.062    328.49964    328.49964    182173.81    182173.81    1150.1347    1150.1347 
Loop time of 56.3234 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.534 ns/day, 15.645 hours/ns, 17.755 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.63      | 55.63      | 55.63      |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.272      | 0.272      | 0.272      |   0.0 |  0.48
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.37602    | 0.37602    | 0.37602    |   0.0 |  0.67
Other   |            | 0.04581    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15892e+06 ave 3.15892e+06 max 3.15892e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3158922
Ave neighs/atom = 789.731
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 = 332.988538181413, Press = 7.00067205593584
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -76676.256   -76676.256   -76846.062   -76846.062    328.49964    328.49964    182173.81    182173.81    1150.1347    1150.1347 
    7000   -76682.083   -76682.083   -76848.804   -76848.804    322.53315    322.53315    182239.64    182239.64   -974.83694   -974.83694 
Loop time of 56.1859 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.538 ns/day, 15.607 hours/ns, 17.798 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.495     | 55.495     | 55.495     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27214    | 0.27214    | 0.27214    |   0.0 |  0.48
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.37309    | 0.37309    | 0.37309    |   0.0 |  0.66
Other   |            | 0.04577    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.159e+06 ave 3.159e+06 max 3.159e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3159004
Ave neighs/atom = 789.751
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 = 332.829609071536, Press = 4.43113273155869
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -76682.083   -76682.083   -76848.804   -76848.804    322.53315    322.53315    182239.64    182239.64   -974.83694   -974.83694 
    8000   -76679.093   -76679.093   -76855.166   -76855.166    340.62572    340.62572    182240.57    182240.57   -1256.6275   -1256.6275 
Loop time of 52.4529 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.647 ns/day, 14.570 hours/ns, 19.065 timesteps/s
42.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.751     | 51.751     | 51.751     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.33219    | 0.33219    | 0.33219    |   0.0 |  0.63
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.34338    | 0.34338    | 0.34338    |   0.0 |  0.65
Other   |            | 0.02598    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.1589e+06 ave 3.1589e+06 max 3.1589e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3158898
Ave neighs/atom = 789.725
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 = 332.937012085112, Press = -1.61258385276901
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -76679.093   -76679.093   -76855.166   -76855.166    340.62572    340.62572    182240.57    182240.57   -1256.6275   -1256.6275 
    9000   -76685.272   -76685.272   -76860.262   -76860.262    338.52933    338.52933    182169.84    182169.84    632.86164    632.86164 
Loop time of 53.1699 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.625 ns/day, 14.769 hours/ns, 18.808 timesteps/s
41.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.521     | 52.521     | 52.521     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24125    | 0.24125    | 0.24125    |   0.0 |  0.45
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.34161    | 0.34161    | 0.34161    |   0.0 |  0.64
Other   |            | 0.0658     |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15889e+06 ave 3.15889e+06 max 3.15889e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3158892
Ave neighs/atom = 789.723
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 = 332.7969167538, Press = -1.1682160466859
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -76685.272   -76685.272   -76860.262   -76860.262    338.52933    338.52933    182169.84    182169.84    632.86164    632.86164 
   10000   -76679.078   -76679.078   -76848.074   -76848.074    326.93376    326.93376    182198.82    182198.82    293.97266    293.97266 
Loop time of 53.5604 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.613 ns/day, 14.878 hours/ns, 18.670 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    | 52.728     | 52.728     | 52.728     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17246    | 0.17246    | 0.17246    |   0.0 |  0.32
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.49342    | 0.49342    | 0.49342    |   0.0 |  0.92
Other   |            | 0.1661     |            |       |  0.31

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15903e+06 ave 3.15903e+06 max 3.15903e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3159034
Ave neighs/atom = 789.759
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 = 332.430346803752, Press = 0.421079006863422
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -76679.078   -76679.078   -76848.074   -76848.074    326.93376    326.93376    182198.82    182198.82    293.97266    293.97266 
   11000   -76681.795   -76681.795   -76855.287   -76855.287    335.63209    335.63209    182181.88    182181.88    496.70262    496.70262 
Loop time of 54.5461 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.584 ns/day, 15.152 hours/ns, 18.333 timesteps/s
41.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.814     | 53.814     | 53.814     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28306    | 0.28306    | 0.28306    |   0.0 |  0.52
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.36338    | 0.36338    | 0.36338    |   0.0 |  0.67
Other   |            | 0.08602    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.159e+06 ave 3.159e+06 max 3.159e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3158998
Ave neighs/atom = 789.75
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 = 332.500159614791, Press = -0.624643036248141
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -76681.795   -76681.795   -76855.287   -76855.287    335.63209    335.63209    182181.88    182181.88    496.70262    496.70262 
   12000   -76683.096   -76683.096     -76850.7     -76850.7       324.24       324.24    182206.08    182206.08   -39.820785   -39.820785 
Loop time of 54.6645 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.581 ns/day, 15.185 hours/ns, 18.293 timesteps/s
40.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.05      | 54.05      | 54.05      |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23198    | 0.23198    | 0.23198    |   0.0 |  0.42
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.3159     | 0.3159     | 0.3159     |   0.0 |  0.58
Other   |            | 0.06615    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15911e+06 ave 3.15911e+06 max 3.15911e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3159108
Ave neighs/atom = 789.777
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 = 332.248869830197, Press = 0.471654285813368
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -76683.096   -76683.096     -76850.7     -76850.7       324.24       324.24    182206.08    182206.08   -39.820785   -39.820785 
   13000   -76681.183   -76681.183   -76853.737   -76853.737    333.81839    333.81839    182157.66    182157.66    1314.4998    1314.4998 
Loop time of 55.5292 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.556 ns/day, 15.425 hours/ns, 18.009 timesteps/s
40.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.94      | 54.94      | 54.94      |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2115     | 0.2115     | 0.2115     |   0.0 |  0.38
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.3114     | 0.3114     | 0.3114     |   0.0 |  0.56
Other   |            | 0.06605    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15888e+06 ave 3.15888e+06 max 3.15888e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3158880
Ave neighs/atom = 789.72
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 = 332.422158869713, Press = 0.705581053905408
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -76681.183   -76681.183   -76853.737   -76853.737    333.81839    333.81839    182157.66    182157.66    1314.4998    1314.4998 
   14000   -76679.786   -76679.786   -76846.451   -76846.451    322.42581    322.42581    182294.91    182294.91   -2544.6329   -2544.6329 
Loop time of 53.8415 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.605 ns/day, 14.956 hours/ns, 18.573 timesteps/s
41.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.84      | 52.84      | 52.84      |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.37177    | 0.37177    | 0.37177    |   0.0 |  0.69
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.48359    | 0.48359    | 0.48359    |   0.0 |  0.90
Other   |            | 0.1461     |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15915e+06 ave 3.15915e+06 max 3.15915e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3159148
Ave neighs/atom = 789.787
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 = 332.661907908655, Press = 0.716952200780866
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -76679.786   -76679.786   -76846.451   -76846.451    322.42581    322.42581    182294.91    182294.91   -2544.6329   -2544.6329 
   15000   -76672.336   -76672.336   -76852.682   -76852.682     348.8922     348.8922    182227.39    182227.39   -700.44816   -700.44816 
Loop time of 51.9825 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.662 ns/day, 14.440 hours/ns, 19.237 timesteps/s
43.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.36      | 51.36      | 51.36      |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22288    | 0.22288    | 0.22288    |   0.0 |  0.43
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.35339    | 0.35339    | 0.35339    |   0.0 |  0.68
Other   |            | 0.046      |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15861e+06 ave 3.15861e+06 max 3.15861e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3158608
Ave neighs/atom = 789.652
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 = 332.744609501627, Press = -1.43067963212375
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -76672.336   -76672.336   -76852.682   -76852.682     348.8922     348.8922    182227.39    182227.39   -700.44816   -700.44816 
   16000   -76681.047   -76681.047   -76853.169   -76853.169     332.9802     332.9802    182160.75    182160.75    1226.9277    1226.9277 
Loop time of 52.6243 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.642 ns/day, 14.618 hours/ns, 19.003 timesteps/s
42.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.761     | 51.761     | 51.761     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30287    | 0.30287    | 0.30287    |   0.0 |  0.58
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.47434    | 0.47434    | 0.47434    |   0.0 |  0.90
Other   |            | 0.08606    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15898e+06 ave 3.15898e+06 max 3.15898e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3158984
Ave neighs/atom = 789.746
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 = 332.89719148433, Press = 0.00685233969288736
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -76681.047   -76681.047   -76853.169   -76853.169     332.9802     332.9802    182160.75    182160.75    1226.9277    1226.9277 
   17000   -76681.103   -76681.103   -76856.012   -76856.012    338.37412    338.37412    182194.87    182194.87    88.473587    88.473587 
Loop time of 50.7765 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.702 ns/day, 14.105 hours/ns, 19.694 timesteps/s
43.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.085     | 50.085     | 50.085     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28224    | 0.28224    | 0.28224    |   0.0 |  0.56
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.34331    | 0.34331    | 0.34331    |   0.0 |  0.68
Other   |            | 0.06617    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15909e+06 ave 3.15909e+06 max 3.15909e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3159092
Ave neighs/atom = 789.773
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 = 332.969080113724, Press = 1.42244518264484
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -76681.103   -76681.103   -76856.012   -76856.012    338.37412    338.37412    182194.87    182194.87    88.473587    88.473587 
   18000   -76683.239   -76683.239   -76853.103   -76853.103    328.61325    328.61325    182232.48    182232.48   -942.17066   -942.17066 
Loop time of 51.5355 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.677 ns/day, 14.315 hours/ns, 19.404 timesteps/s
42.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.866     | 50.866     | 50.866     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18115    | 0.18115    | 0.18115    |   0.0 |  0.35
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.46236    | 0.46236    | 0.46236    |   0.0 |  0.90
Other   |            | 0.02551    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.1591e+06 ave 3.1591e+06 max 3.1591e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3159104
Ave neighs/atom = 789.776
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 = 333.006884451291, Press = -0.64934603922054
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -76683.239   -76683.239   -76853.103   -76853.103    328.61325    328.61325    182232.48    182232.48   -942.17066   -942.17066 
   19000    -76677.53    -76677.53   -76853.974   -76853.974     341.3414     341.3414    182150.96    182150.96    1522.1507    1522.1507 
Loop time of 51.7346 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.670 ns/day, 14.371 hours/ns, 19.329 timesteps/s
43.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.087     | 51.087     | 51.087     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16229    | 0.16229    | 0.16229    |   0.0 |  0.31
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.35864    | 0.35864    | 0.35864    |   0.0 |  0.69
Other   |            | 0.1261     |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15884e+06 ave 3.15884e+06 max 3.15884e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3158840
Ave neighs/atom = 789.71
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 = 332.88397130599, Press = -0.659022926559161
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -76677.53    -76677.53   -76853.974   -76853.974     341.3414     341.3414    182150.96    182150.96    1522.1507    1522.1507 
   20000   -76680.746   -76680.746   -76856.572   -76856.572    340.14598    340.14598    182099.28    182099.28    2961.5345    2961.5345 
Loop time of 52.2008 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.655 ns/day, 14.500 hours/ns, 19.157 timesteps/s
42.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.472     | 51.472     | 51.472     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18609    | 0.18609    | 0.18609    |   0.0 |  0.36
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.42351    | 0.42351    | 0.42351    |   0.0 |  0.81
Other   |            | 0.1193     |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15931e+06 ave 3.15931e+06 max 3.15931e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3159310
Ave neighs/atom = 789.827
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 = 332.798936435357, Press = 0.728198938320875
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -76680.746   -76680.746   -76856.572   -76856.572    340.14598    340.14598    182099.28    182099.28    2961.5345    2961.5345 
   21000   -76677.327   -76677.327   -76851.114   -76851.114    336.20332    336.20332    182219.55    182219.55   -435.93216   -435.93216 
Loop time of 57.22 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.510 ns/day, 15.894 hours/ns, 17.476 timesteps/s
39.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.608     | 56.608     | 56.608     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26246    | 0.26246    | 0.26246    |   0.0 |  0.46
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.28329    | 0.28329    | 0.28329    |   0.0 |  0.50
Other   |            | 0.06611    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15931e+06 ave 3.15931e+06 max 3.15931e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3159308
Ave neighs/atom = 789.827
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 = 332.861818397281, Press = -0.03323448433738
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -76677.327   -76677.327   -76851.114   -76851.114    336.20332    336.20332    182219.55    182219.55   -435.93216   -435.93216 
   22000   -76682.697   -76682.697   -76852.105   -76852.105    327.73099    327.73099    182209.71    182209.71   -215.44699   -215.44699 
Loop time of 61.3619 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.408 ns/day, 17.045 hours/ns, 16.297 timesteps/s
36.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.479     | 60.479     | 60.479     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27393    | 0.27393    | 0.27393    |   0.0 |  0.45
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.5528     | 0.5528     | 0.5528     |   0.0 |  0.90
Other   |            | 0.05606    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15894e+06 ave 3.15894e+06 max 3.15894e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3158936
Ave neighs/atom = 789.734
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 = 332.882882553997, Press = -0.690792722151989
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -76682.697   -76682.697   -76852.105   -76852.105    327.73099    327.73099    182209.71    182209.71   -215.44699   -215.44699 
   23000   -76678.858   -76678.858   -76852.672   -76852.672    336.25493    336.25493    182180.31    182180.31    683.84768    683.84768 
Loop time of 53.1665 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.625 ns/day, 14.768 hours/ns, 18.809 timesteps/s
42.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.463     | 52.463     | 52.463     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26371    | 0.26371    | 0.26371    |   0.0 |  0.50
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.35312    | 0.35312    | 0.35312    |   0.0 |  0.66
Other   |            | 0.08629    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15897e+06 ave 3.15897e+06 max 3.15897e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3158968
Ave neighs/atom = 789.742
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 = 332.811031820214, Press = 0.0336147899794057
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -76678.858   -76678.858   -76852.672   -76852.672    336.25493    336.25493    182180.31    182180.31    683.84768    683.84768 
   24000   -76679.328   -76679.328   -76851.969   -76851.969    333.98437    333.98437    182179.72    182179.72    718.64144    718.64144 
Loop time of 56.6752 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.524 ns/day, 15.743 hours/ns, 17.644 timesteps/s
39.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.789     | 55.789     | 55.789     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.33766    | 0.33766    | 0.33766    |   0.0 |  0.60
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.50299    | 0.50299    | 0.50299    |   0.0 |  0.89
Other   |            | 0.04545    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15914e+06 ave 3.15914e+06 max 3.15914e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3159136
Ave neighs/atom = 789.784
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 = 332.778005871684, Press = 0.470949281421185
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -76679.328   -76679.328   -76851.969   -76851.969    333.98437    333.98437    182179.72    182179.72    718.64144    718.64144 
   25000   -76680.373   -76680.373   -76856.817   -76856.817    341.34179    341.34179    182227.34    182227.34   -923.01079   -923.01079 
Loop time of 57.1395 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.512 ns/day, 15.872 hours/ns, 17.501 timesteps/s
39.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.487     | 56.487     | 56.487     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18243    | 0.18243    | 0.18243    |   0.0 |  0.32
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.40384    | 0.40384    | 0.40384    |   0.0 |  0.71
Other   |            | 0.06592    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15905e+06 ave 3.15905e+06 max 3.15905e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3159048
Ave neighs/atom = 789.762
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 = 332.768529918841, Press = -0.404164653901821
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -76680.373   -76680.373   -76856.817   -76856.817    341.34179    341.34179    182227.34    182227.34   -923.01079   -923.01079 
   26000   -76679.096   -76679.096   -76854.059   -76854.059    338.47756    338.47756    182170.39    182170.39    919.71495    919.71495 
Loop time of 56.4128 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.532 ns/day, 15.670 hours/ns, 17.726 timesteps/s
39.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.677     | 55.677     | 55.677     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22211    | 0.22211    | 0.22211    |   0.0 |  0.39
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.42831    | 0.42831    | 0.42831    |   0.0 |  0.76
Other   |            | 0.08568    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15895e+06 ave 3.15895e+06 max 3.15895e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3158950
Ave neighs/atom = 789.737
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 = 332.858290799472, Press = -0.366833058016218
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -76679.096   -76679.096   -76854.059   -76854.059    338.47756    338.47756    182170.39    182170.39    919.71495    919.71495 
   27000   -76678.659   -76678.659     -76850.6     -76850.6    332.63243    332.63243    182200.14    182200.14    155.81006    155.81006 
Loop time of 55.4269 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.559 ns/day, 15.396 hours/ns, 18.042 timesteps/s
40.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.734     | 54.734     | 54.734     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19452    | 0.19452    | 0.19452    |   0.0 |  0.35
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.40091    | 0.40091    | 0.40091    |   0.0 |  0.72
Other   |            | 0.09755    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.1591e+06 ave 3.1591e+06 max 3.1591e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3159098
Ave neighs/atom = 789.774
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 = 332.821601679575, Press = 0.502922382872078
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -76678.659   -76678.659     -76850.6     -76850.6    332.63243    332.63243    182200.14    182200.14    155.81006    155.81006 
   28000   -76685.252   -76685.252   -76853.551   -76853.551    325.58426    325.58426    182246.09    182246.09   -1383.3228   -1383.3228 
Loop time of 52.4303 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.648 ns/day, 14.564 hours/ns, 19.073 timesteps/s
42.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.705     | 51.705     | 51.705     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.32184    | 0.32184    | 0.32184    |   0.0 |  0.61
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.31714    | 0.31714    | 0.31714    |   0.0 |  0.60
Other   |            | 0.08582    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15877e+06 ave 3.15877e+06 max 3.15877e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3158766
Ave neighs/atom = 789.692
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 = 332.749082568115, Press = -0.569270388245429
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -76685.252   -76685.252   -76853.551   -76853.551    325.58426    325.58426    182246.09    182246.09   -1383.3228   -1383.3228 
   29000   -76677.623   -76677.623   -76851.209   -76851.209    335.81451    335.81451    182195.92    182195.92     275.1812     275.1812 
Loop time of 45.0917 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.916 ns/day, 12.525 hours/ns, 22.177 timesteps/s
49.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.41      | 44.41      | 44.41      |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21196    | 0.21196    | 0.21196    |   0.0 |  0.47
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.40312    | 0.40312    | 0.40312    |   0.0 |  0.89
Other   |            | 0.06617    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15902e+06 ave 3.15902e+06 max 3.15902e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3159020
Ave neighs/atom = 789.755
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 = 332.724765012753, Press = -0.0939242908812631
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -76677.623   -76677.623   -76851.209   -76851.209    335.81451    335.81451    182195.92    182195.92     275.1812     275.1812 
   30000    -76683.86    -76683.86    -76853.27    -76853.27    327.73524    327.73524    182185.65    182185.65    467.68159    467.68159 
Loop time of 43.119 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.004 ns/day, 11.977 hours/ns, 23.192 timesteps/s
51.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.447     | 42.447     | 42.447     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28239    | 0.28239    | 0.28239    |   0.0 |  0.65
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.30406    | 0.30406    | 0.30406    |   0.0 |  0.71
Other   |            | 0.08598    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15905e+06 ave 3.15905e+06 max 3.15905e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3159048
Ave neighs/atom = 789.762
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 = 332.687067833475, Press = -0.0368358961746943
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000    -76683.86    -76683.86    -76853.27    -76853.27    327.73524    327.73524    182185.65    182185.65    467.68159    467.68159 
   31000   -76681.376   -76681.376   -76853.001   -76853.001    332.02061    332.02061    182230.47    182230.47   -862.75522   -862.75522 
Loop time of 43.1342 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.003 ns/day, 11.982 hours/ns, 23.183 timesteps/s
52.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.603     | 42.603     | 42.603     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24306    | 0.24306    | 0.24306    |   0.0 |  0.56
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.26239    | 0.26239    | 0.26239    |   0.0 |  0.61
Other   |            | 0.02605    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15918e+06 ave 3.15918e+06 max 3.15918e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3159184
Ave neighs/atom = 789.796
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 = 332.729045042182, Press = 0.864226467036291
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -76681.376   -76681.376   -76853.001   -76853.001    332.02061    332.02061    182230.47    182230.47   -862.75522   -862.75522 
   32000   -76678.871   -76678.871    -76852.31    -76852.31     335.5296     335.5296     182244.1     182244.1   -1231.5246   -1231.5246 
Loop time of 43.4656 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.988 ns/day, 12.074 hours/ns, 23.007 timesteps/s
51.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.874     | 42.874     | 42.874     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25328    | 0.25328    | 0.25328    |   0.0 |  0.58
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.3125     | 0.3125     | 0.3125     |   0.0 |  0.72
Other   |            | 0.02631    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15886e+06 ave 3.15886e+06 max 3.15886e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3158858
Ave neighs/atom = 789.715
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 = 332.765293373338, Press = -0.312760057039858
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -76678.871   -76678.871    -76852.31    -76852.31     335.5296     335.5296     182244.1     182244.1   -1231.5246   -1231.5246 
   33000   -76678.454   -76678.454   -76852.979   -76852.979    337.62977    337.62977    182178.89    182178.89    709.60176    709.60176 
Loop time of 49.8554 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.733 ns/day, 13.849 hours/ns, 20.058 timesteps/s
44.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.185     | 49.185     | 49.185     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.3014     | 0.3014     | 0.3014     |   0.0 |  0.60
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.30331    | 0.30331    | 0.30331    |   0.0 |  0.61
Other   |            | 0.06574    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.1589e+06 ave 3.1589e+06 max 3.1589e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3158902
Ave neighs/atom = 789.726
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 = 332.708559464122, Press = 0.107349428332913
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -76678.454   -76678.454   -76852.979   -76852.979    337.62977    337.62977    182178.89    182178.89    709.60176    709.60176 
   34000   -76678.489   -76678.489   -76852.394   -76852.394    336.43149    336.43149    182235.03    182235.03   -957.63656   -957.63656 
Loop time of 49.7306 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.737 ns/day, 13.814 hours/ns, 20.108 timesteps/s
44.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.08      | 49.08      | 49.08      |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22236    | 0.22236    | 0.22236    |   0.0 |  0.45
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.38271    | 0.38271    | 0.38271    |   0.0 |  0.77
Other   |            | 0.04564    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15916e+06 ave 3.15916e+06 max 3.15916e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3159162
Ave neighs/atom = 789.79
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 = 332.706488770965, Press = 0.0538482159511732
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -76678.489   -76678.489   -76852.394   -76852.394    336.43149    336.43149    182235.03    182235.03   -957.63656   -957.63656 
   35000   -76674.489   -76674.489   -76851.484   -76851.484    342.41041    342.41041       182172       182172    1015.2089    1015.2089 
Loop time of 50.2845 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.718 ns/day, 13.968 hours/ns, 19.887 timesteps/s
43.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.683     | 49.683     | 49.683     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20166    | 0.20166    | 0.20166    |   0.0 |  0.40
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.35372    | 0.35372    | 0.35372    |   0.0 |  0.70
Other   |            | 0.04591    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15898e+06 ave 3.15898e+06 max 3.15898e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3158978
Ave neighs/atom = 789.745
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 = 332.696145325636, Press = -0.379612525064073
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -76674.489   -76674.489   -76851.484   -76851.484    342.41041    342.41041       182172       182172    1015.2089    1015.2089 
   36000   -76679.958   -76679.958   -76849.515   -76849.515    328.01929    328.01929    182167.87    182167.87    1169.4203    1169.4203 
Loop time of 48.9783 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.764 ns/day, 13.605 hours/ns, 20.417 timesteps/s
45.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.373     | 48.373     | 48.373     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19566    | 0.19566    | 0.19566    |   0.0 |  0.40
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.38396    | 0.38396    | 0.38396    |   0.0 |  0.78
Other   |            | 0.02588    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15911e+06 ave 3.15911e+06 max 3.15911e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3159106
Ave neighs/atom = 789.777
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 = 332.708384491459, Press = 0.546266489718543
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -76679.958   -76679.958   -76849.515   -76849.515    328.01929    328.01929    182167.87    182167.87    1169.4203    1169.4203 
   37000   -76680.049   -76680.049   -76853.291   -76853.291    335.14867    335.14867    182251.65    182251.65   -1504.5718   -1504.5718 
Loop time of 48.5023 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.781 ns/day, 13.473 hours/ns, 20.618 timesteps/s
45.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.686     | 47.686     | 47.686     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27158    | 0.27158    | 0.27158    |   0.0 |  0.56
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.43824    | 0.43824    | 0.43824    |   0.0 |  0.90
Other   |            | 0.1065     |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15902e+06 ave 3.15902e+06 max 3.15902e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3159018
Ave neighs/atom = 789.755
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 = 332.721173864144, Press = -0.214193650203239
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -76680.049   -76680.049   -76853.291   -76853.291    335.14867    335.14867    182251.65    182251.65   -1504.5718   -1504.5718 
   38000   -76676.423   -76676.423   -76851.508   -76851.508    338.71468    338.71468     182154.8     182154.8    1505.9409    1505.9409 
Loop time of 47.8486 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.806 ns/day, 13.291 hours/ns, 20.899 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    | 47.175     | 47.175     | 47.175     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16135    | 0.16135    | 0.16135    |   0.0 |  0.34
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.4363     | 0.4363     | 0.4363     |   0.0 |  0.91
Other   |            | 0.07584    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15889e+06 ave 3.15889e+06 max 3.15889e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3158886
Ave neighs/atom = 789.721
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 = 332.729988012157, Press = 0.0874379186435609
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -76676.423   -76676.423   -76851.508   -76851.508    338.71468    338.71468     182154.8     182154.8    1505.9409    1505.9409 
   39000   -76680.227   -76680.227    -76851.17    -76851.17    330.70076    330.70076     182255.1     182255.1   -1531.2547   -1531.2547 
Loop time of 44.4363 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.944 ns/day, 12.343 hours/ns, 22.504 timesteps/s
49.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.947     | 43.947     | 43.947     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18141    | 0.18141    | 0.18141    |   0.0 |  0.41
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.24213    | 0.24213    | 0.24213    |   0.0 |  0.54
Other   |            | 0.06575    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15911e+06 ave 3.15911e+06 max 3.15911e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3159114
Ave neighs/atom = 789.779
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 = 332.699279609168, Press = -0.38137217993526
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -76680.227   -76680.227    -76851.17    -76851.17    330.70076    330.70076     182255.1     182255.1   -1531.2547   -1531.2547 
   40000    -76683.12    -76683.12   -76855.641   -76855.641    333.75353    333.75353    182172.44    182172.44    768.35075    768.35075 
Loop time of 43.9471 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.966 ns/day, 12.208 hours/ns, 22.755 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    | 43.335     | 43.335     | 43.335     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26302    | 0.26302    | 0.26302    |   0.0 |  0.60
Output  | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 |   0.0 |  0.00
Modify  | 0.32345    | 0.32345    | 0.32345    |   0.0 |  0.74
Other   |            | 0.02581    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15896e+06 ave 3.15896e+06 max 3.15896e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3158962
Ave neighs/atom = 789.74
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 = 332.689771585889, Press = -0.472163902634082
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   40000    -76683.12    -76683.12   -76855.641   -76855.641    333.75353    333.75353    182172.44    182172.44    768.35075    768.35075 
   41000    -76675.69    -76675.69   -76852.388   -76852.388    341.83264    341.83264     182205.2     182205.2   -49.917631   -49.917631 
Loop time of 43.9275 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.967 ns/day, 12.202 hours/ns, 22.765 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    | 43.277     | 43.277     | 43.277     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20127    | 0.20127    | 0.20127    |   0.0 |  0.46
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.40281    | 0.40281    | 0.40281    |   0.0 |  0.92
Other   |            | 0.04681    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15915e+06 ave 3.15915e+06 max 3.15915e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3159154
Ave neighs/atom = 789.788
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 = 332.654120845664, Press = 0.124873891979564
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   41000    -76675.69    -76675.69   -76852.388   -76852.388    341.83264    341.83264     182205.2     182205.2   -49.917631   -49.917631 
   42000   -76683.721   -76683.721   -76853.566   -76853.566    328.57622    328.57622    182225.91    182225.91   -765.79991   -765.79991 
Loop time of 43.9172 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.967 ns/day, 12.199 hours/ns, 22.770 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    | 43.237     | 43.237     | 43.237     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22189    | 0.22189    | 0.22189    |   0.0 |  0.51
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.37282    | 0.37282    | 0.37282    |   0.0 |  0.85
Other   |            | 0.08586    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15908e+06 ave 3.15908e+06 max 3.15908e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3159082
Ave neighs/atom = 789.77
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 = 332.675678093102, Press = -0.0184143287574296
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   42000   -76683.721   -76683.721   -76853.566   -76853.566    328.57622    328.57622    182225.91    182225.91   -765.79991   -765.79991 
   43000   -76677.648   -76677.648   -76852.999   -76852.999    339.22749    339.22749    182140.51    182140.51    1866.2298    1866.2298 
Loop time of 43.8776 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.969 ns/day, 12.188 hours/ns, 22.791 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    | 43.35      | 43.35      | 43.35      |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16145    | 0.16145    | 0.16145    |   0.0 |  0.37
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.34078    | 0.34078    | 0.34078    |   0.0 |  0.78
Other   |            | 0.02575    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15901e+06 ave 3.15901e+06 max 3.15901e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3159008
Ave neighs/atom = 789.752
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 = 332.651849255099, Press = 0.00847145812189303
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   43000   -76677.648   -76677.648   -76852.999   -76852.999    339.22749    339.22749    182140.51    182140.51    1866.2298    1866.2298 
   44000   -76682.119   -76682.119   -76854.441   -76854.441    333.36844    333.36844    182246.96    182246.96   -1437.4915   -1437.4915 
Loop time of 42.9531 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.011 ns/day, 11.931 hours/ns, 23.281 timesteps/s
51.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.425     | 42.425     | 42.425     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20118    | 0.20118    | 0.20118    |   0.0 |  0.47
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.30158    | 0.30158    | 0.30158    |   0.0 |  0.70
Other   |            | 0.0257     |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15919e+06 ave 3.15919e+06 max 3.15919e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3159188
Ave neighs/atom = 789.797
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 = 332.637652081316, Press = 0.153030679332949
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   44000   -76682.119   -76682.119   -76854.441   -76854.441    333.36844    333.36844    182246.96    182246.96   -1437.4915   -1437.4915 
   45000   -76684.709   -76684.709   -76856.215   -76856.215    331.78919    331.78919    182203.39    182203.39   -205.94017   -205.94017 
Loop time of 49.2023 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.756 ns/day, 13.667 hours/ns, 20.324 timesteps/s
44.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.138     | 48.138     | 48.138     |   0.0 | 97.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.41295    | 0.41295    | 0.41295    |   0.0 |  0.84
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 0.58339    | 0.58339    | 0.58339    |   0.0 |  1.19
Other   |            | 0.06776    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15888e+06 ave 3.15888e+06 max 3.15888e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3158878
Ave neighs/atom = 789.72
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 = 332.658622659705, Press = -0.0473420019168798
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   45000   -76684.709   -76684.709   -76856.215   -76856.215    331.78919    331.78919    182203.39    182203.39   -205.94017   -205.94017 
   46000   -76678.421   -76678.421    -76850.33    -76850.33    332.56936    332.56936    182141.63    182141.63    1940.1118    1940.1118 
Loop time of 49.5224 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.745 ns/day, 13.756 hours/ns, 20.193 timesteps/s
44.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.883     | 48.883     | 48.883     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.31335    | 0.31335    | 0.31335    |   0.0 |  0.63
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.29997    | 0.29997    | 0.29997    |   0.0 |  0.61
Other   |            | 0.02617    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15908e+06 ave 3.15908e+06 max 3.15908e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3159076
Ave neighs/atom = 789.769
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 = 332.611251769826, Press = -0.154801610152613
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   46000   -76678.421   -76678.421    -76850.33    -76850.33    332.56936    332.56936    182141.63    182141.63    1940.1118    1940.1118 
   47000   -76687.437   -76687.437    -76855.95    -76855.95    326.00098    326.00098    182198.54    182198.54   -61.264761   -61.264761 
Loop time of 49.4516 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.747 ns/day, 13.737 hours/ns, 20.222 timesteps/s
44.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.921     | 48.921     | 48.921     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19312    | 0.19312    | 0.19312    |   0.0 |  0.39
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.25185    | 0.25185    | 0.25185    |   0.0 |  0.51
Other   |            | 0.08592    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15915e+06 ave 3.15915e+06 max 3.15915e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3159150
Ave neighs/atom = 789.788
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 = 332.594836639945, Press = 0.427155333162343
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   47000   -76687.437   -76687.437    -76855.95    -76855.95    326.00098    326.00098    182198.54    182198.54   -61.264761   -61.264761 
   48000   -76676.125   -76676.125   -76851.902   -76851.902    340.05279    340.05279    182247.89    182247.89   -1326.4736   -1326.4736 
Loop time of 48.467 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.783 ns/day, 13.463 hours/ns, 20.633 timesteps/s
45.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.815     | 47.815     | 47.815     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28315    | 0.28315    | 0.28315    |   0.0 |  0.58
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.32239    | 0.32239    | 0.32239    |   0.0 |  0.67
Other   |            | 0.04603    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15915e+06 ave 3.15915e+06 max 3.15915e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3159146
Ave neighs/atom = 789.787
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 = 332.581798696869, Press = -0.0728328249789517
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   48000   -76676.125   -76676.125   -76851.902   -76851.902    340.05279    340.05279    182247.89    182247.89   -1326.4736   -1326.4736 
   49000   -76680.247   -76680.247   -76850.325   -76850.325     329.0275     329.0275    182180.22    182180.22     759.8243     759.8243 
Loop time of 45.0662 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.917 ns/day, 12.518 hours/ns, 22.190 timesteps/s
48.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.468     | 44.468     | 44.468     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20341    | 0.20341    | 0.20341    |   0.0 |  0.45
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.3675     | 0.3675     | 0.3675     |   0.0 |  0.82
Other   |            | 0.02748    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15886e+06 ave 3.15886e+06 max 3.15886e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3158862
Ave neighs/atom = 789.716
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 = 332.59254747305, Press = 0.0324528211987375
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   49000   -76680.247   -76680.247   -76850.325   -76850.325     329.0275     329.0275    182180.22    182180.22     759.8243     759.8243 
   50000    -76674.27    -76674.27   -76848.369   -76848.369    336.80593    336.80593    182212.16    182212.16   -89.798534   -89.798534 
Loop time of 45.9736 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.879 ns/day, 12.770 hours/ns, 21.752 timesteps/s
48.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.278     | 45.278     | 45.278     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27357    | 0.27357    | 0.27357    |   0.0 |  0.60
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.35602    | 0.35602    | 0.35602    |   0.0 |  0.77
Other   |            | 0.06646    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15902e+06 ave 3.15902e+06 max 3.15902e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3159016
Ave neighs/atom = 789.754
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 = 332.659230421283, Press = 0.366343805269225
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   50000    -76674.27    -76674.27   -76848.369   -76848.369    336.80593    336.80593    182212.16    182212.16   -89.798534   -89.798534 
   51000   -76681.611   -76681.611   -76853.501   -76853.501    332.53232    332.53232    182251.27    182251.27   -1527.2724   -1527.2724 
Loop time of 46.339 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.865 ns/day, 12.872 hours/ns, 21.580 timesteps/s
47.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.815     | 45.815     | 45.815     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20339    | 0.20339    | 0.20339    |   0.0 |  0.44
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.27468    | 0.27468    | 0.27468    |   0.0 |  0.59
Other   |            | 0.04631    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.159e+06 ave 3.159e+06 max 3.159e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3158996
Ave neighs/atom = 789.749
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 = 332.689207174314, Press = -0.21102736087902
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   51000   -76681.611   -76681.611   -76853.501   -76853.501    332.53232    332.53232    182251.27    182251.27   -1527.2724   -1527.2724 
   52000   -76683.169   -76683.169   -76857.142   -76857.142    336.56203    336.56203     182118.8     182118.8    2332.2804    2332.2804 
Loop time of 48.3857 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.786 ns/day, 13.440 hours/ns, 20.667 timesteps/s
45.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.702     | 47.702     | 47.702     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.31363    | 0.31363    | 0.31363    |   0.0 |  0.65
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.34417    | 0.34417    | 0.34417    |   0.0 |  0.71
Other   |            | 0.02637    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15866e+06 ave 3.15866e+06 max 3.15866e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3158658
Ave neighs/atom = 789.664
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 = 332.691968419035, Press = 0.194701022128068
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   52000   -76683.169   -76683.169   -76857.142   -76857.142    336.56203    336.56203     182118.8     182118.8    2332.2804    2332.2804 
   53000   -76679.246   -76679.246   -76855.894   -76855.894     341.7376     341.7376    182215.55    182215.55   -532.86423   -532.86423 
Loop time of 47.6681 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.813 ns/day, 13.241 hours/ns, 20.978 timesteps/s
46.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.034     | 47.034     | 47.034     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19252    | 0.19252    | 0.19252    |   0.0 |  0.40
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.38547    | 0.38547    | 0.38547    |   0.0 |  0.81
Other   |            | 0.05636    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15926e+06 ave 3.15926e+06 max 3.15926e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3159260
Ave neighs/atom = 789.815
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 = 332.713264791899, Press = 0.57435011648538
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   53000   -76679.246   -76679.246   -76855.894   -76855.894     341.7376     341.7376    182215.55    182215.55   -532.86423   -532.86423 
   54000   -76682.312   -76682.312   -76853.108   -76853.108    330.41542    330.41542    182232.01    182232.01   -927.96973   -927.96973 
Loop time of 45.0006 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.920 ns/day, 12.500 hours/ns, 22.222 timesteps/s
49.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.508     | 44.508     | 44.508     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18603    | 0.18603    | 0.18603    |   0.0 |  0.41
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.28044    | 0.28044    | 0.28044    |   0.0 |  0.62
Other   |            | 0.02622    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15897e+06 ave 3.15897e+06 max 3.15897e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3158974
Ave neighs/atom = 789.744
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 = 332.746255012272, Press = -0.166892260083857
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   54000   -76682.312   -76682.312   -76853.108   -76853.108    330.41542    330.41542    182232.01    182232.01   -927.96973   -927.96973 
   55000   -76673.334   -76673.334   -76846.504   -76846.504    335.00819    335.00819    182193.54    182193.54    554.79381    554.79381 
Loop time of 44.4806 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.942 ns/day, 12.356 hours/ns, 22.482 timesteps/s
49.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.902     | 43.902     | 43.902     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18257    | 0.18257    | 0.18257    |   0.0 |  0.41
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.35047    | 0.35047    | 0.35047    |   0.0 |  0.79
Other   |            | 0.04599    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15885e+06 ave 3.15885e+06 max 3.15885e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3158850
Ave neighs/atom = 789.712
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 = 332.772332156021, Press = 0.205136834930685
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   55000   -76673.334   -76673.334   -76846.504   -76846.504    335.00819    335.00819    182193.54    182193.54    554.79381    554.79381 
   56000   -76681.086   -76681.086   -76853.533   -76853.533    333.61109    333.61109    182213.39    182213.39   -375.74421   -375.74421 
Loop time of 44.2279 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.954 ns/day, 12.286 hours/ns, 22.610 timesteps/s
49.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.594     | 43.594     | 43.594     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22272    | 0.22272    | 0.22272    |   0.0 |  0.50
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.32428    | 0.32428    | 0.32428    |   0.0 |  0.73
Other   |            | 0.08684    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15897e+06 ave 3.15897e+06 max 3.15897e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3158972
Ave neighs/atom = 789.743
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 = 332.81182087492, Press = -0.20163414396953
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   56000   -76681.086   -76681.086   -76853.533   -76853.533    333.61109    333.61109    182213.39    182213.39   -375.74421   -375.74421 
   57000   -76680.932   -76680.932   -76850.917   -76850.917    328.84712    328.84712    182125.02    182125.02    2410.3196    2410.3196 
Loop time of 42.7738 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.020 ns/day, 11.882 hours/ns, 23.379 timesteps/s
51.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.189     | 42.189     | 42.189     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20362    | 0.20362    | 0.20362    |   0.0 |  0.48
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.33461    | 0.33461    | 0.33461    |   0.0 |  0.78
Other   |            | 0.04623    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15895e+06 ave 3.15895e+06 max 3.15895e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3158946
Ave neighs/atom = 789.736
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 = 332.826509447788, Press = 0.233832592943707
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   57000   -76680.932   -76680.932   -76850.917   -76850.917    328.84712    328.84712    182125.02    182125.02    2410.3196    2410.3196 
   58000   -76678.447   -76678.447   -76851.082   -76851.082    333.97378    333.97378    182238.86    182238.86   -1020.5475   -1020.5475 
Loop time of 44.5811 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.938 ns/day, 12.384 hours/ns, 22.431 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    | 43.886     | 43.886     | 43.886     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24364    | 0.24364    | 0.24364    |   0.0 |  0.55
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.4049     | 0.4049     | 0.4049     |   0.0 |  0.91
Other   |            | 0.04648    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15925e+06 ave 3.15925e+06 max 3.15925e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3159248
Ave neighs/atom = 789.812
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 = 332.793875105019, Press = -0.0918214837600344
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   58000   -76678.447   -76678.447   -76851.082   -76851.082    333.97378    333.97378    182238.86    182238.86   -1020.5475   -1020.5475 
   59000   -76687.623   -76687.623   -76854.378   -76854.378    322.59779    322.59779    182135.81    182135.81    1903.5987    1903.5987 
Loop time of 47.1534 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.832 ns/day, 13.098 hours/ns, 21.207 timesteps/s
46.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.427     | 46.427     | 46.427     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29251    | 0.29251    | 0.29251    |   0.0 |  0.62
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.34761    | 0.34761    | 0.34761    |   0.0 |  0.74
Other   |            | 0.08608    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15906e+06 ave 3.15906e+06 max 3.15906e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3159062
Ave neighs/atom = 789.765
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 = 332.775926237411, Press = -0.039984568538066
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   59000   -76687.623   -76687.623   -76854.378   -76854.378    322.59779    322.59779    182135.81    182135.81    1903.5987    1903.5987 
   60000   -76676.064   -76676.064   -76850.812   -76850.812    338.06062    338.06062    182230.27    182230.27   -742.58096   -742.58096 
Loop time of 45.6532 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.893 ns/day, 12.681 hours/ns, 21.904 timesteps/s
48.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.034     | 45.034     | 45.034     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24019    | 0.24019    | 0.24019    |   0.0 |  0.53
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.3533     | 0.3533     | 0.3533     |   0.0 |  0.77
Other   |            | 0.02604    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15913e+06 ave 3.15913e+06 max 3.15913e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3159132
Ave neighs/atom = 789.783
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 = 332.74941722866, Press = 0.282830289830737
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   60000   -76676.064   -76676.064   -76850.812   -76850.812    338.06062    338.06062    182230.27    182230.27   -742.58096   -742.58096 
   61000   -76680.048   -76680.048   -76848.601   -76848.601     326.0786     326.0786    182288.71    182288.71   -2443.5876   -2443.5876 
Loop time of 42.4655 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.035 ns/day, 11.796 hours/ns, 23.549 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    | 41.875     | 41.875     | 41.875     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19215    | 0.19215    | 0.19215    |   0.0 |  0.45
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.35292    | 0.35292    | 0.35292    |   0.0 |  0.83
Other   |            | 0.04592    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15895e+06 ave 3.15895e+06 max 3.15895e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3158954
Ave neighs/atom = 789.739
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 = 332.766853077565, Press = 0.00998438559878784
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   61000   -76680.048   -76680.048   -76848.601   -76848.601     326.0786     326.0786    182288.71    182288.71   -2443.5876   -2443.5876 
   62000   -76674.723   -76674.723    -76849.48    -76849.48    338.07848    338.07848    182182.24    182182.24     774.5657     774.5657 
Loop time of 41.8753 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.063 ns/day, 11.632 hours/ns, 23.880 timesteps/s
53.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.281     | 41.281     | 41.281     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26401    | 0.26401    | 0.26401    |   0.0 |  0.63
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.26387    | 0.26387    | 0.26387    |   0.0 |  0.63
Other   |            | 0.06654    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15862e+06 ave 3.15862e+06 max 3.15862e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3158624
Ave neighs/atom = 789.656
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.80630351066, Press = -0.160658636520805
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   62000   -76674.723   -76674.723    -76849.48    -76849.48    338.07848    338.07848    182182.24    182182.24     774.5657     774.5657 
   63000   -76677.258   -76677.258   -76850.459   -76850.459    335.06931    335.06931     182172.1     182172.1     1026.477     1026.477 
Loop time of 37.4374 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.308 ns/day, 10.399 hours/ns, 26.711 timesteps/s
59.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.986     | 36.986     | 36.986     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1791     | 0.1791     | 0.1791     |   0.0 |  0.48
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.22648    | 0.22648    | 0.22648    |   0.0 |  0.60
Other   |            | 0.04627    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15893e+06 ave 3.15893e+06 max 3.15893e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3158926
Ave neighs/atom = 789.731
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 = 332.801737793022, Press = 0.0938355333828044
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   63000   -76677.258   -76677.258   -76850.459   -76850.459    335.06931    335.06931     182172.1     182172.1     1026.477     1026.477 
   64000   -76684.951   -76684.951   -76855.026   -76855.026    329.02179    329.02179    182204.02    182204.02   -164.94613   -164.94613 
Loop time of 59.1758 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.460 ns/day, 16.438 hours/ns, 16.899 timesteps/s
36.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.309     | 58.309     | 58.309     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.32619    | 0.32619    | 0.32619    |   0.0 |  0.55
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.45869    | 0.45869    | 0.45869    |   0.0 |  0.78
Other   |            | 0.08139    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.1591e+06 ave 3.1591e+06 max 3.1591e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3159100
Ave neighs/atom = 789.775
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 = 332.786388902381, Press = 0.314009990304976
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   64000   -76684.951   -76684.951   -76855.026   -76855.026    329.02179    329.02179    182204.02    182204.02   -164.94613   -164.94613 
   65000   -76678.106   -76678.106   -76849.999   -76849.999    332.53928    332.53928    182285.41    182285.41    -2380.583    -2380.583 
Loop time of 62.0177 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.393 ns/day, 17.227 hours/ns, 16.124 timesteps/s
34.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.139     | 61.139     | 61.139     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28868    | 0.28868    | 0.28868    |   0.0 |  0.47
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.4086     | 0.4086     | 0.4086     |   0.0 |  0.66
Other   |            | 0.1818     |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15914e+06 ave 3.15914e+06 max 3.15914e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3159140
Ave neighs/atom = 789.785
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 = 332.754381958685, Press = -0.159033629497314
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   65000   -76678.106   -76678.106   -76849.999   -76849.999    332.53928    332.53928    182285.41    182285.41    -2380.583    -2380.583 
   66000   -76683.188   -76683.188    -76852.19    -76852.19    326.94653    326.94653    182157.94    182157.94     1344.164     1344.164 
Loop time of 53.4285 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.617 ns/day, 14.841 hours/ns, 18.717 timesteps/s
41.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.627     | 52.627     | 52.627     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29085    | 0.29085    | 0.29085    |   0.0 |  0.54
Output  | 2.408e-05  | 2.408e-05  | 2.408e-05  |   0.0 |  0.00
Modify  | 0.42323    | 0.42323    | 0.42323    |   0.0 |  0.79
Other   |            | 0.08754    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15879e+06 ave 3.15879e+06 max 3.15879e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3158792
Ave neighs/atom = 789.698
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 = 332.751754455863, Press = 0.115557787587388
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   66000   -76683.188   -76683.188    -76852.19    -76852.19    326.94653    326.94653    182157.94    182157.94     1344.164     1344.164 
   67000   -76678.123   -76678.123   -76851.432   -76851.432    335.27822    335.27822    182206.77    182206.77   -64.376788   -64.376788 
Loop time of 59.0607 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.463 ns/day, 16.406 hours/ns, 16.932 timesteps/s
36.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.32      | 58.32      | 58.32      |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27416    | 0.27416    | 0.27416    |   0.0 |  0.46
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.4106     | 0.4106     | 0.4106     |   0.0 |  0.70
Other   |            | 0.05568    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15908e+06 ave 3.15908e+06 max 3.15908e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3159080
Ave neighs/atom = 789.77
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 = 332.730763026027, Press = 0.0922820670623613
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   67000   -76678.123   -76678.123   -76851.432   -76851.432    335.27822    335.27822    182206.77    182206.77   -64.376788   -64.376788 
   68000   -76680.611   -76680.611   -76856.467   -76856.467    340.20542    340.20542    182263.73    182263.73    -2005.792    -2005.792 
Loop time of 53.452 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.616 ns/day, 14.848 hours/ns, 18.708 timesteps/s
40.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.741     | 52.741     | 52.741     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21226    | 0.21226    | 0.21226    |   0.0 |  0.40
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.40901    | 0.40901    | 0.40901    |   0.0 |  0.77
Other   |            | 0.08986    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15898e+06 ave 3.15898e+06 max 3.15898e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3158976
Ave neighs/atom = 789.744
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 = 332.724000360931, Press = -0.118244585781354
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   68000   -76680.611   -76680.611   -76856.467   -76856.467    340.20542    340.20542    182263.73    182263.73    -2005.792    -2005.792 
   69000   -76676.826   -76676.826   -76851.464   -76851.464    337.84857    337.84857    182130.43    182130.43    2243.0333    2243.0333 
Loop time of 54.9288 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.573 ns/day, 15.258 hours/ns, 18.205 timesteps/s
39.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.26      | 54.26      | 54.26      |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2234     | 0.2234     | 0.2234     |   0.0 |  0.41
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.40892    | 0.40892    | 0.40892    |   0.0 |  0.74
Other   |            | 0.03602    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15894e+06 ave 3.15894e+06 max 3.15894e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3158942
Ave neighs/atom = 789.736
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 = 332.74589656256, Press = -0.128737101988537
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   69000   -76676.826   -76676.826   -76851.464   -76851.464    337.84857    337.84857    182130.43    182130.43    2243.0333    2243.0333 
   70000   -76682.002   -76682.002   -76848.836   -76848.836    322.75246    322.75246    182194.09    182194.09    395.72241    395.72241 
Loop time of 57.1913 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.511 ns/day, 15.886 hours/ns, 17.485 timesteps/s
37.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.419     | 56.419     | 56.419     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28736    | 0.28736    | 0.28736    |   0.0 |  0.50
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.40926    | 0.40926    | 0.40926    |   0.0 |  0.72
Other   |            | 0.07549    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15919e+06 ave 3.15919e+06 max 3.15919e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3159186
Ave neighs/atom = 789.797
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 = 332.77034437725, Press = 0.273823516011965
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   70000   -76682.002   -76682.002   -76848.836   -76848.836    322.75246    322.75246    182194.09    182194.09    395.72241    395.72241 
   71000   -76673.229   -76673.229   -76849.971   -76849.971    341.92028    341.92028    182223.73    182223.73   -499.79158   -499.79158 
Loop time of 50.067 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.726 ns/day, 13.907 hours/ns, 19.973 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    | 49.34      | 49.34      | 49.34      |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22817    | 0.22817    | 0.22817    |   0.0 |  0.46
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.45067    | 0.45067    | 0.45067    |   0.0 |  0.90
Other   |            | 0.04795    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15898e+06 ave 3.15898e+06 max 3.15898e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3158984
Ave neighs/atom = 789.746
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 = 332.807895280927, Press = 0.0463108246185221
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   71000   -76673.229   -76673.229   -76849.971   -76849.971    341.92028    341.92028    182223.73    182223.73   -499.79158   -499.79158 
   72000   -76677.779   -76677.779   -76849.035   -76849.035    331.30637    331.30637    182253.01    182253.01   -1368.5029   -1368.5029 
Loop time of 44.6724 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.934 ns/day, 12.409 hours/ns, 22.385 timesteps/s
48.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.044     | 44.044     | 44.044     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15949    | 0.15949    | 0.15949    |   0.0 |  0.36
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.40459    | 0.40459    | 0.40459    |   0.0 |  0.91
Other   |            | 0.0646     |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15894e+06 ave 3.15894e+06 max 3.15894e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3158936
Ave neighs/atom = 789.734
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 = 332.824552296536, Press = 0.032837906209445
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   72000   -76677.779   -76677.779   -76849.035   -76849.035    331.30637    331.30637    182253.01    182253.01   -1368.5029   -1368.5029 
   73000    -76680.33    -76680.33   -76852.766   -76852.766    333.58948    333.58948    182236.45    182236.45   -1041.7235   -1041.7235 
Loop time of 53.0252 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.629 ns/day, 14.729 hours/ns, 18.859 timesteps/s
40.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.333     | 52.333     | 52.333     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2489     | 0.2489     | 0.2489     |   0.0 |  0.47
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.36397    | 0.36397    | 0.36397    |   0.0 |  0.69
Other   |            | 0.07968    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15882e+06 ave 3.15882e+06 max 3.15882e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3158816
Ave neighs/atom = 789.704
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 = 332.839287474725, Press = -0.286912643053426
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   73000    -76680.33    -76680.33   -76852.766   -76852.766    333.58948    333.58948    182236.45    182236.45   -1041.7235   -1041.7235 
   74000   -76678.802   -76678.802   -76851.018   -76851.018     333.1632     333.1632    182146.24    182146.24    1774.0793    1774.0793 
Loop time of 50.5551 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.709 ns/day, 14.043 hours/ns, 19.780 timesteps/s
42.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.943     | 49.943     | 49.943     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.32726    | 0.32726    | 0.32726    |   0.0 |  0.65
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.24079    | 0.24079    | 0.24079    |   0.0 |  0.48
Other   |            | 0.04362    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.1589e+06 ave 3.1589e+06 max 3.1589e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3158896
Ave neighs/atom = 789.724
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 = 332.835252729324, Press = 0.0558135113263137
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   74000   -76678.802   -76678.802   -76851.018   -76851.018     333.1632     333.1632    182146.24    182146.24    1774.0793    1774.0793 
   75000   -76682.975   -76682.975   -76853.037   -76853.037    328.99612    328.99612    182206.08    182206.08   -151.68213   -151.68213 
Loop time of 50.8641 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.699 ns/day, 14.129 hours/ns, 19.660 timesteps/s
42.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.108     | 50.108     | 50.108     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27923    | 0.27923    | 0.27923    |   0.0 |  0.55
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.38818    | 0.38818    | 0.38818    |   0.0 |  0.76
Other   |            | 0.08834    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15912e+06 ave 3.15912e+06 max 3.15912e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3159116
Ave neighs/atom = 789.779
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 = 332.829675596678, Press = 0.140260050298904
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   75000   -76682.975   -76682.975   -76853.037   -76853.037    328.99612    328.99612    182206.08    182206.08   -151.68213   -151.68213 
   76000   -76681.636   -76681.636   -76852.381   -76852.381    330.31732    330.31732    182184.61    182184.61      535.987      535.987 
Loop time of 51.6317 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.673 ns/day, 14.342 hours/ns, 19.368 timesteps/s
41.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.078     | 51.078     | 51.078     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18048    | 0.18048    | 0.18048    |   0.0 |  0.35
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.27813    | 0.27813    | 0.27813    |   0.0 |  0.54
Other   |            | 0.09526    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15896e+06 ave 3.15896e+06 max 3.15896e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3158956
Ave neighs/atom = 789.739
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 = 332.822137449129, Press = -0.0463846448282087
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   76000   -76681.636   -76681.636   -76852.381   -76852.381    330.31732    330.31732    182184.61    182184.61      535.987      535.987 
   77000   -76682.535   -76682.535   -76854.167   -76854.167    332.03467    332.03467    182213.02    182213.02   -403.89726   -403.89726 
Loop time of 40.2942 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.144 ns/day, 11.193 hours/ns, 24.817 timesteps/s
54.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.735     | 39.735     | 39.735     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23799    | 0.23799    | 0.23799    |   0.0 |  0.59
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.29555    | 0.29555    | 0.29555    |   0.0 |  0.73
Other   |            | 0.02592    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15899e+06 ave 3.15899e+06 max 3.15899e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3158988
Ave neighs/atom = 789.747
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 = 332.804306755163, Press = 0.144556213213825
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   77000   -76682.535   -76682.535   -76854.167   -76854.167    332.03467    332.03467    182213.02    182213.02   -403.89726   -403.89726 
   78000   -76682.136   -76682.136   -76851.992   -76851.992    328.59732    328.59732    182214.33    182214.33   -345.30535   -345.30535 
Loop time of 32.7038 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.642 ns/day, 9.084 hours/ns, 30.578 timesteps/s
67.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.241     | 32.241     | 32.241     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16442    | 0.16442    | 0.16442    |   0.0 |  0.50
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.25181    | 0.25181    | 0.25181    |   0.0 |  0.77
Other   |            | 0.04668    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15891e+06 ave 3.15891e+06 max 3.15891e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3158906
Ave neighs/atom = 789.726
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 = 332.823162916285, Press = -0.117215931247527
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   78000   -76682.136   -76682.136   -76851.992   -76851.992    328.59732    328.59732    182214.33    182214.33   -345.30535   -345.30535 
   79000   -76681.626   -76681.626   -76853.024   -76853.024    331.58173    331.58173    182229.21    182229.21   -832.88146   -832.88146 
Loop time of 30.3121 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.850 ns/day, 8.420 hours/ns, 32.990 timesteps/s
74.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.886     | 29.886     | 29.886     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18551    | 0.18551    | 0.18551    |   0.0 |  0.61
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.21401    | 0.21401    | 0.21401    |   0.0 |  0.71
Other   |            | 0.02683    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15909e+06 ave 3.15909e+06 max 3.15909e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3159094
Ave neighs/atom = 789.774
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 = 332.866687082396, Press = -0.0109020795079965
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   79000   -76681.626   -76681.626   -76853.024   -76853.024    331.58173    331.58173    182229.21    182229.21   -832.88146   -832.88146 
   80000   -76684.464   -76684.464   -76854.459   -76854.459    328.86559    328.86559    182181.85    182181.85    526.27215    526.27215 
Loop time of 29.8885 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.891 ns/day, 8.302 hours/ns, 33.458 timesteps/s
74.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.512     | 29.512     | 29.512     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12382    | 0.12382    | 0.12382    |   0.0 |  0.41
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.18569    | 0.18569    | 0.18569    |   0.0 |  0.62
Other   |            | 0.06683    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15899e+06 ave 3.15899e+06 max 3.15899e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3158990
Ave neighs/atom = 789.747
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 = 332.868295133671, Press = -0.25821297439479
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   80000   -76684.464   -76684.464   -76854.459   -76854.459    328.86559    328.86559    182181.85    182181.85    526.27215    526.27215 
   81000    -76678.83    -76678.83   -76850.613   -76850.613    332.32519    332.32519     182164.5     182164.5    1242.7413    1242.7413 
Loop time of 29.1428 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.965 ns/day, 8.095 hours/ns, 34.314 timesteps/s
76.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.767     | 28.767     | 28.767     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12417    | 0.12417    | 0.12417    |   0.0 |  0.43
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.22514    | 0.22514    | 0.22514    |   0.0 |  0.77
Other   |            | 0.02679    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15914e+06 ave 3.15914e+06 max 3.15914e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3159140
Ave neighs/atom = 789.785
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 = 332.83979621486, Press = 0.203598606362057
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   81000    -76678.83    -76678.83   -76850.613   -76850.613    332.32519    332.32519     182164.5     182164.5    1242.7413    1242.7413 
   82000   -76684.436   -76684.436   -76852.574   -76852.574    325.27365    325.27365    182236.07    182236.07    -1034.736    -1034.736 
Loop time of 28.6757 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.013 ns/day, 7.965 hours/ns, 34.873 timesteps/s
77.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.258     | 28.258     | 28.258     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1636     | 0.1636     | 0.1636     |   0.0 |  0.57
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.22729    | 0.22729    | 0.22729    |   0.0 |  0.79
Other   |            | 0.02707    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15916e+06 ave 3.15916e+06 max 3.15916e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3159160
Ave neighs/atom = 789.79
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 = 332.837166865907, Press = -0.0777925126052189
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   82000   -76684.436   -76684.436   -76852.574   -76852.574    325.27365    325.27365    182236.07    182236.07    -1034.736    -1034.736 
   83000   -76678.497   -76678.497   -76851.501   -76851.501    334.68846    334.68846    182156.68    182156.68    1446.3842    1446.3842 
Loop time of 31.1457 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.774 ns/day, 8.652 hours/ns, 32.107 timesteps/s
70.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.737     | 30.737     | 30.737     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14367    | 0.14367    | 0.14367    |   0.0 |  0.46
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.19251    | 0.19251    | 0.19251    |   0.0 |  0.62
Other   |            | 0.07198    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15894e+06 ave 3.15894e+06 max 3.15894e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3158936
Ave neighs/atom = 789.734
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 = 332.817638959206, Press = 0.025155450064767
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   83000   -76678.497   -76678.497   -76851.501   -76851.501    334.68846    334.68846    182156.68    182156.68    1446.3842    1446.3842 
   84000    -76682.88    -76682.88   -76853.366   -76853.366    329.81613    329.81613    182201.68    182201.68   -22.431473   -22.431473 
Loop time of 29.1483 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.964 ns/day, 8.097 hours/ns, 34.307 timesteps/s
76.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.803     | 28.803     | 28.803     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10458    | 0.10458    | 0.10458    |   0.0 |  0.36
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.19389    | 0.19389    | 0.19389    |   0.0 |  0.67
Other   |            | 0.04713    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15924e+06 ave 3.15924e+06 max 3.15924e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3159236
Ave neighs/atom = 789.809
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 = 332.807859925514, Press = 0.24433327347465
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   84000    -76682.88    -76682.88   -76853.366   -76853.366    329.81613    329.81613    182201.68    182201.68   -22.431473   -22.431473 
   85000   -76681.098   -76681.098   -76853.117   -76853.117    332.78344    332.78344    182251.77    182251.77   -1507.4953   -1507.4953 
Loop time of 29.5078 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.928 ns/day, 8.197 hours/ns, 33.889 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    | 29.091     | 29.091     | 29.091     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15508    | 0.15508    | 0.15508    |   0.0 |  0.53
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.21496    | 0.21496    | 0.21496    |   0.0 |  0.73
Other   |            | 0.04646    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15905e+06 ave 3.15905e+06 max 3.15905e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3159054
Ave neighs/atom = 789.764
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 = 332.804575972419, Press = -0.0637199391239296
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   85000   -76681.098   -76681.098   -76853.117   -76853.117    332.78344    332.78344    182251.77    182251.77   -1507.4953   -1507.4953 
   86000   -76683.278   -76683.278   -76852.283   -76852.283    326.95127    326.95127    182169.33    182169.33    1003.6779    1003.6779 
Loop time of 29.3783 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.941 ns/day, 8.161 hours/ns, 34.039 timesteps/s
75.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.064     | 29.064     | 29.064     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1247     | 0.1247     | 0.1247     |   0.0 |  0.42
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.16293    | 0.16293    | 0.16293    |   0.0 |  0.55
Other   |            | 0.02659    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15899e+06 ave 3.15899e+06 max 3.15899e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3158990
Ave neighs/atom = 789.747
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 = 332.792859721809, Press = -0.0206805677948101
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   86000   -76683.278   -76683.278   -76852.283   -76852.283    326.95127    326.95127    182169.33    182169.33    1003.6779    1003.6779 
   87000   -76680.649   -76680.649   -76852.447   -76852.447    332.35441    332.35441    182190.04    182190.04    382.23548    382.23548 
Loop time of 31.8871 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.710 ns/day, 8.858 hours/ns, 31.361 timesteps/s
69.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.493     | 31.493     | 31.493     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12467    | 0.12467    | 0.12467    |   0.0 |  0.39
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.2233     | 0.2233     | 0.2233     |   0.0 |  0.70
Other   |            | 0.0466     |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15905e+06 ave 3.15905e+06 max 3.15905e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3159054
Ave neighs/atom = 789.764
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 = 332.811586361006, Press = 0.16359519044567
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   87000   -76680.649   -76680.649   -76852.447   -76852.447    332.35441    332.35441    182190.04    182190.04    382.23548    382.23548 
   88000   -76677.767   -76677.767   -76852.508   -76852.508    338.04805    338.04805    182233.16    182233.16   -910.71703   -910.71703 
Loop time of 29.607 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.918 ns/day, 8.224 hours/ns, 33.776 timesteps/s
75.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.301     | 29.301     | 29.301     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10457    | 0.10457    | 0.10457    |   0.0 |  0.35
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.1644     | 0.1644     | 0.1644     |   0.0 |  0.56
Other   |            | 0.03689    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15898e+06 ave 3.15898e+06 max 3.15898e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3158980
Ave neighs/atom = 789.745
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 = 332.826892549443, Press = -0.0717849310326068
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   88000   -76677.767   -76677.767   -76852.508   -76852.508    338.04805    338.04805    182233.16    182233.16   -910.71703   -910.71703 
   89000   -76686.291   -76686.291   -76853.832   -76853.832    324.11933    324.11933    182159.84    182159.84    1203.1734    1203.1734 
Loop time of 30.1952 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.861 ns/day, 8.388 hours/ns, 33.118 timesteps/s
74.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.841     | 29.841     | 29.841     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10508    | 0.10508    | 0.10508    |   0.0 |  0.35
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.22221    | 0.22221    | 0.22221    |   0.0 |  0.74
Other   |            | 0.02679    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15909e+06 ave 3.15909e+06 max 3.15909e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3159094
Ave neighs/atom = 789.774
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 = 332.825858921753, Press = 0.00500495631173201
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   89000   -76686.291   -76686.291   -76853.832   -76853.832    324.11933    324.11933    182159.84    182159.84    1203.1734    1203.1734 
   90000   -76679.446   -76679.446   -76849.443   -76849.443    328.87001    328.87001    182191.94    182191.94    454.06974    454.06974 
Loop time of 27.0517 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.194 ns/day, 7.514 hours/ns, 36.966 timesteps/s
82.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.676     | 26.676     | 26.676     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15406    | 0.15406    | 0.15406    |   0.0 |  0.57
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.18443    | 0.18443    | 0.18443    |   0.0 |  0.68
Other   |            | 0.03708    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15914e+06 ave 3.15914e+06 max 3.15914e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3159140
Ave neighs/atom = 789.785
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 = 332.814460664809, Press = 0.0767272894789141
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   90000   -76679.446   -76679.446   -76849.443   -76849.443    328.87001    328.87001    182191.94    182191.94    454.06974    454.06974 
   91000   -76677.696   -76677.696   -76851.304   -76851.304    335.85587    335.85587    182224.89    182224.89     -604.243     -604.243 
Loop time of 45.5521 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.897 ns/day, 12.653 hours/ns, 21.953 timesteps/s
47.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.943     | 44.943     | 44.943     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23625    | 0.23625    | 0.23625    |   0.0 |  0.52
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.31035    | 0.31035    | 0.31035    |   0.0 |  0.68
Other   |            | 0.06247    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15903e+06 ave 3.15903e+06 max 3.15903e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3159032
Ave neighs/atom = 789.758
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 = 332.813637333462, Press = 0.00198917832181822
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   91000   -76677.696   -76677.696   -76851.304   -76851.304    335.85587    335.85587    182224.89    182224.89     -604.243     -604.243 
   92000   -76682.125   -76682.125   -76851.306   -76851.306    327.29132    327.29132    182189.19    182189.19    444.27338    444.27338 
Loop time of 51.5367 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.676 ns/day, 14.316 hours/ns, 19.404 timesteps/s
41.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.886     | 50.886     | 50.886     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.32833    | 0.32833    | 0.32833    |   0.0 |  0.64
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.29674    | 0.29674    | 0.29674    |   0.0 |  0.58
Other   |            | 0.02515    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15894e+06 ave 3.15894e+06 max 3.15894e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3158942
Ave neighs/atom = 789.736
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 = 332.833973426069, Press = 0.0272830494608076
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   92000   -76682.125   -76682.125   -76851.306   -76851.306    327.29132    327.29132    182189.19    182189.19    444.27338    444.27338 
   93000   -76679.964   -76679.964   -76851.663   -76851.663    332.16252    332.16252    182206.22    182206.22   -67.735938   -67.735938 
Loop time of 49.9373 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.730 ns/day, 13.871 hours/ns, 20.025 timesteps/s
43.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.285     | 49.285     | 49.285     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22705    | 0.22705    | 0.22705    |   0.0 |  0.45
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.3487     | 0.3487     | 0.3487     |   0.0 |  0.70
Other   |            | 0.07673    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15898e+06 ave 3.15898e+06 max 3.15898e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3158976
Ave neighs/atom = 789.744
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 = 332.851856130047, Press = 0.0398316877560363
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   93000   -76679.964   -76679.964   -76851.663   -76851.663    332.16252    332.16252    182206.22    182206.22   -67.735938   -67.735938 
   94000    -76680.51    -76680.51   -76853.409   -76853.409    334.48569    334.48569    182195.42    182195.42    178.32219    178.32219 
Loop time of 42.0138 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.056 ns/day, 11.671 hours/ns, 23.802 timesteps/s
52.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.436     | 41.436     | 41.436     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20169    | 0.20169    | 0.20169    |   0.0 |  0.48
Output  | 0.020065   | 0.020065   | 0.020065   |   0.0 |  0.05
Modify  | 0.30048    | 0.30048    | 0.30048    |   0.0 |  0.72
Other   |            | 0.05547    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15912e+06 ave 3.15912e+06 max 3.15912e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3159116
Ave neighs/atom = 789.779
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 = 332.874477379602, Press = 0.0374483065333182
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   94000    -76680.51    -76680.51   -76853.409   -76853.409    334.48569    334.48569    182195.42    182195.42    178.32219    178.32219 
   95000   -76679.986   -76679.986   -76853.153   -76853.153    335.00386    335.00386    182250.62    182250.62   -1481.3293   -1481.3293 
Loop time of 48.7674 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.772 ns/day, 13.546 hours/ns, 20.506 timesteps/s
44.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.169     | 48.169     | 48.169     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22318    | 0.22318    | 0.22318    |   0.0 |  0.46
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.29549    | 0.29549    | 0.29549    |   0.0 |  0.61
Other   |            | 0.07977    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15911e+06 ave 3.15911e+06 max 3.15911e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3159110
Ave neighs/atom = 789.778
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 = 332.87671270464, Press = 0.0888302090035218
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   95000   -76679.986   -76679.986   -76853.153   -76853.153    335.00386    335.00386    182250.62    182250.62   -1481.3293   -1481.3293 
   96000   -76679.214   -76679.214   -76851.493   -76851.493    333.28606    333.28606    182269.83    182269.83   -1985.4854   -1985.4854 
Loop time of 44.3889 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.946 ns/day, 12.330 hours/ns, 22.528 timesteps/s
49.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.899     | 43.899     | 43.899     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19556    | 0.19556    | 0.19556    |   0.0 |  0.44
Output  | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 |   0.0 |  0.00
Modify  | 0.25242    | 0.25242    | 0.25242    |   0.0 |  0.57
Other   |            | 0.04157    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15896e+06 ave 3.15896e+06 max 3.15896e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3158960
Ave neighs/atom = 789.74
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 = 332.884992384561, Press = -0.0319971645568152
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   96000   -76679.214   -76679.214   -76851.493   -76851.493    333.28606    333.28606    182269.83    182269.83   -1985.4854   -1985.4854 
   97000   -76681.084   -76681.084   -76852.359   -76852.359    331.34321    331.34321    182194.05    182194.05    265.68516    265.68516 
Loop time of 43.2107 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.000 ns/day, 12.003 hours/ns, 23.142 timesteps/s
50.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.622     | 42.622     | 42.622     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22657    | 0.22657    | 0.22657    |   0.0 |  0.52
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.33615    | 0.33615    | 0.33615    |   0.0 |  0.78
Other   |            | 0.02581    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15877e+06 ave 3.15877e+06 max 3.15877e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3158766
Ave neighs/atom = 789.692
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 = 332.880054370919, Press = -0.232702152552254
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   97000   -76681.084   -76681.084   -76852.359   -76852.359    331.34321    331.34321    182194.05    182194.05    265.68516    265.68516 
   98000   -76678.847   -76678.847   -76848.647   -76848.647    328.49003    328.49003    182141.73    182141.73    2010.4178    2010.4178 
Loop time of 49.3645 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.750 ns/day, 13.712 hours/ns, 20.257 timesteps/s
43.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.735     | 48.735     | 48.735     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24979    | 0.24979    | 0.24979    |   0.0 |  0.51
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.30616    | 0.30616    | 0.30616    |   0.0 |  0.62
Other   |            | 0.07321    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15909e+06 ave 3.15909e+06 max 3.15909e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3159092
Ave neighs/atom = 789.773
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 = 332.885645750332, Press = 0.16450565111403
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   98000   -76678.847   -76678.847   -76848.647   -76848.647    328.49003    328.49003    182141.73    182141.73    2010.4178    2010.4178 
   99000   -76678.959   -76678.959   -76850.617   -76850.617    332.08506    332.08506    182224.72    182224.72   -577.27767   -577.27767 
Loop time of 50.0889 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.725 ns/day, 13.914 hours/ns, 19.964 timesteps/s
43.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.481     | 49.481     | 49.481     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15194    | 0.15194    | 0.15194    |   0.0 |  0.30
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.4115     | 0.4115     | 0.4115     |   0.0 |  0.82
Other   |            | 0.04436    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15906e+06 ave 3.15906e+06 max 3.15906e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3159058
Ave neighs/atom = 789.764
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 = 332.881292850484, Press = 0.0664757769526399
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   99000   -76678.959   -76678.959   -76850.617   -76850.617    332.08506    332.08506    182224.72    182224.72   -577.27767   -577.27767 
  100000   -76680.603   -76680.603   -76854.635   -76854.635    336.67685    336.67685       182209       182209   -273.49833   -273.49833 
Loop time of 40.0242 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.159 ns/day, 11.118 hours/ns, 24.985 timesteps/s
54.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.457     | 39.457     | 39.457     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15649    | 0.15649    | 0.15649    |   0.0 |  0.39
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.34431    | 0.34431    | 0.34431    |   0.0 |  0.86
Other   |            | 0.06599    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.1591e+06 ave 3.1591e+06 max 3.1591e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3159104
Ave neighs/atom = 789.776
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 = 332.884595926989, Press = 0.0178980535318487
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
  100000   -76680.603   -76680.603   -76854.635   -76854.635    336.67685    336.67685       182209       182209   -273.49833   -273.49833 
  101000   -76673.978   -76673.978   -76848.102   -76848.102    336.85401    336.85401    182176.69    182176.69    1013.2623    1013.2623 
Loop time of 44.3339 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.949 ns/day, 12.315 hours/ns, 22.556 timesteps/s
48.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.675     | 43.675     | 43.675     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26306    | 0.26306    | 0.26306    |   0.0 |  0.59
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.33011    | 0.33011    | 0.33011    |   0.0 |  0.74
Other   |            | 0.06561    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15906e+06 ave 3.15906e+06 max 3.15906e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3159062
Ave neighs/atom = 789.765
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 = 332.892807809948, Press = 0.0886433236482937
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
  101000   -76673.978   -76673.978   -76848.102   -76848.102    336.85401    336.85401    182176.69    182176.69    1013.2623    1013.2623 
  102000   -76680.431   -76680.431   -76856.194   -76856.194    340.02402    340.02402     182241.3     182241.3   -1314.9712   -1314.9712 
Loop time of 49.4295 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.748 ns/day, 13.730 hours/ns, 20.231 timesteps/s
43.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.79      | 48.79      | 48.79      |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.32192    | 0.32192    | 0.32192    |   0.0 |  0.65
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.26776    | 0.26776    | 0.26776    |   0.0 |  0.54
Other   |            | 0.04931    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15897e+06 ave 3.15897e+06 max 3.15897e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3158974
Ave neighs/atom = 789.744
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 = 332.911614574864, Press = -0.0364504200249998
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
  102000   -76680.431   -76680.431   -76856.194   -76856.194    340.02402    340.02402     182241.3     182241.3   -1314.9712   -1314.9712 
  103000   -76674.112   -76674.112   -76844.834   -76844.834     330.2744     330.2744     182240.5     182240.5   -789.90825   -789.90825 
Loop time of 44.2791 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.951 ns/day, 12.300 hours/ns, 22.584 timesteps/s
49.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.633     | 43.633     | 43.633     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23283    | 0.23283    | 0.23283    |   0.0 |  0.53
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.34081    | 0.34081    | 0.34081    |   0.0 |  0.77
Other   |            | 0.07253    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15911e+06 ave 3.15911e+06 max 3.15911e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3159114
Ave neighs/atom = 789.779
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 = 332.930681268162, Press = -0.112336152922468
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
  103000   -76674.112   -76674.112   -76844.834   -76844.834     330.2744     330.2744     182240.5     182240.5   -789.90825   -789.90825 
  104000   -76679.729   -76679.729   -76853.111   -76853.111    335.41946    335.41946    182140.22    182140.22    1869.3151    1869.3151 
Loop time of 44.061 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.961 ns/day, 12.239 hours/ns, 22.696 timesteps/s
49.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.405     | 43.405     | 43.405     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20295    | 0.20295    | 0.20295    |   0.0 |  0.46
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.40734    | 0.40734    | 0.40734    |   0.0 |  0.92
Other   |            | 0.0459     |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15886e+06 ave 3.15886e+06 max 3.15886e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3158858
Ave neighs/atom = 789.715
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 = 332.933407667593, Press = 0.0267677769690014
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
  104000   -76679.729   -76679.729   -76853.111   -76853.111    335.41946    335.41946    182140.22    182140.22    1869.3151    1869.3151 
  105000   -76680.344   -76680.344   -76854.199   -76854.199     336.3348     336.3348    182210.55    182210.55   -304.73731   -304.73731 
Loop time of 48.6738 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.775 ns/day, 13.520 hours/ns, 20.545 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    | 48.045     | 48.045     | 48.045     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17654    | 0.17654    | 0.17654    |   0.0 |  0.36
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.40275    | 0.40275    | 0.40275    |   0.0 |  0.83
Other   |            | 0.04927    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.15921e+06 ave 3.15921e+06 max 3.15921e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3159214
Ave neighs/atom = 789.803
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
182203.939982987

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0