# 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 2.868830233812332*${_u_distance}
variable latticeconst_converted equal 2.868830233812332*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.86883023381233
Lattice spacing in x,y,z = 2.86883 2.86883 2.86883
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (28.6883 28.6883 28.6883)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000237942 secs

variable mass_converted equal 55.845*${_u_mass}
variable mass_converted equal 55.845*1

# specify which KIM Model to use
pair_style    kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Fe__MO_984358344196_003
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
pair_coeff    * * Fe
mass          1 ${mass_converted}
mass          1 55.845

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23611.0090385845    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23611.0090385845/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23611.0090385845/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23611.0090385845/(1*1*${_u_distance})
variable      V0_metal equal 23611.0090385845/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23611.0090385845*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23611.0090385845 Angstroms^3

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

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

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 313.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 1

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

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

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

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 10.319
  ghost atom cutoff = 10.319
  binsize = 5.1595, bins = 6 6 6
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10.319
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8179.9263   -8179.9263   -8260.8415   -8260.8415       313.15       313.15    23611.009    23611.009    3660.4531    3660.4531 
    1000   -8098.2531   -8098.2531   -8179.3806   -8179.3806    313.97202    313.97202    23792.815    23792.815     1977.882     1977.882 
Loop time of 23.4437 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.685 ns/day, 6.512 hours/ns, 42.655 timesteps/s
54.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.194     | 23.194     | 23.194     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091635   | 0.091635   | 0.091635   |   0.0 |  0.39
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.14336    | 0.14336    | 0.14336    |   0.0 |  0.61
Other   |            | 0.01465    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  772000 ave 772000 max 772000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 772000
Ave neighs/atom = 386
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -8098.2531   -8098.2531   -8179.3806   -8179.3806    313.97202    313.97202    23792.815    23792.815     1977.882     1977.882 
    2000   -8096.0081   -8096.0081   -8177.2536   -8177.2536     314.4282     314.4282    23812.627    23812.627    828.87128    828.87128 
Loop time of 25.373 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.405 ns/day, 7.048 hours/ns, 39.412 timesteps/s
51.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.1       | 25.1       | 25.1       |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09316    | 0.09316    | 0.09316    |   0.0 |  0.37
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.14423    | 0.14423    | 0.14423    |   0.0 |  0.57
Other   |            | 0.03523    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  755974 ave 755974 max 755974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 755974
Ave neighs/atom = 377.987
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -8096.0081   -8096.0081   -8177.2536   -8177.2536     314.4282     314.4282    23812.627    23812.627    828.87128    828.87128 
    3000   -8100.6944   -8100.6944   -8181.7858   -8181.7858    313.83208    313.83208    23826.008    23826.008   -731.77588   -731.77588 
Loop time of 25.7919 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.350 ns/day, 7.164 hours/ns, 38.772 timesteps/s
50.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.501     | 25.501     | 25.501     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072187   | 0.072187   | 0.072187   |   0.0 |  0.28
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.20342    | 0.20342    | 0.20342    |   0.0 |  0.79
Other   |            | 0.01528    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  754502 ave 754502 max 754502 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 754502
Ave neighs/atom = 377.251
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8100.6944   -8100.6944   -8181.7858   -8181.7858    313.83208    313.83208    23826.008    23826.008   -731.77588   -731.77588 
    4000   -8095.7188   -8095.7188   -8175.2277   -8175.2277    307.70772    307.70772    23845.171    23845.171   -1240.8165   -1240.8165 
Loop time of 20.6418 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.186 ns/day, 5.734 hours/ns, 48.445 timesteps/s
63.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.45      | 20.45      | 20.45      |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051707   | 0.051707   | 0.051707   |   0.0 |  0.25
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.1251     | 0.1251     | 0.1251     |   0.0 |  0.61
Other   |            | 0.01454    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  753320 ave 753320 max 753320 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 753320
Ave neighs/atom = 376.66
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -8095.7188   -8095.7188   -8175.2277   -8175.2277    307.70772    307.70772    23845.171    23845.171   -1240.8165   -1240.8165 
    5000   -8100.2645   -8100.2645   -8178.9189   -8178.9189     304.4009     304.4009    23856.108    23856.108   -2524.9338   -2524.9338 
Loop time of 24.6077 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.511 ns/day, 6.835 hours/ns, 40.638 timesteps/s
52.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.325     | 24.325     | 24.325     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082309   | 0.082309   | 0.082309   |   0.0 |  0.33
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.16487    | 0.16487    | 0.16487    |   0.0 |  0.67
Other   |            | 0.03508    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  751192 ave 751192 max 751192 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 751192
Ave neighs/atom = 375.596
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 307.85475033076, Press = 111.088250072825
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8100.2645   -8100.2645   -8178.9189   -8178.9189     304.4009     304.4009    23856.108    23856.108   -2524.9338   -2524.9338 
    6000   -8097.0869   -8097.0869   -8179.1612   -8179.1612    317.63571    317.63571    23878.603    23878.603   -3978.9578   -3978.9578 
Loop time of 21.2473 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.066 ns/day, 5.902 hours/ns, 47.065 timesteps/s
61.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.032     | 21.032     | 21.032     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072679   | 0.072679   | 0.072679   |   0.0 |  0.34
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.12729    | 0.12729    | 0.12729    |   0.0 |  0.60
Other   |            | 0.01495    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  750688 ave 750688 max 750688 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 750688
Ave neighs/atom = 375.344
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.354419303647, Press = 73.0934406434103
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -8097.0869   -8097.0869   -8179.1612   -8179.1612    317.63571    317.63571    23878.603    23878.603   -3978.9578   -3978.9578 
    7000    -8099.102    -8099.102   -8179.6411   -8179.6411    311.69476    311.69476    23831.376    23831.376   -841.05286   -841.05286 
Loop time of 20.9775 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.119 ns/day, 5.827 hours/ns, 47.670 timesteps/s
62.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.662     | 20.662     | 20.662     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11236    | 0.11236    | 0.11236    |   0.0 |  0.54
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.1478     | 0.1478     | 0.1478     |   0.0 |  0.70
Other   |            | 0.0549     |            |       |  0.26

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  749390 ave 749390 max 749390 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 749390
Ave neighs/atom = 374.695
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.97397418204, Press = 43.4478674822684
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -8099.102    -8099.102   -8179.6411   -8179.6411    311.69476    311.69476    23831.376    23831.376   -841.05286   -841.05286 
    8000   -8095.6752   -8095.6752   -8177.4613   -8177.4613    316.52049    316.52049    23814.123    23814.123    734.06135    734.06135 
Loop time of 22.5334 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.834 ns/day, 6.259 hours/ns, 44.378 timesteps/s
58.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.19      | 22.19      | 22.19      |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071642   | 0.071642   | 0.071642   |   0.0 |  0.32
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.23688    | 0.23688    | 0.23688    |   0.0 |  1.05
Other   |            | 0.03479    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  752952 ave 752952 max 752952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 752952
Ave neighs/atom = 376.476
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.594967078137, Press = 18.2596945284103
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8095.6752   -8095.6752   -8177.4613   -8177.4613    316.52049    316.52049    23814.123    23814.123    734.06135    734.06135 
    9000   -8097.5034   -8097.5034    -8178.302    -8178.302    312.69894    312.69894    23802.321    23802.321    1442.2825    1442.2825 
Loop time of 24.7504 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.491 ns/day, 6.875 hours/ns, 40.403 timesteps/s
54.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.407     | 24.407     | 24.407     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15448    | 0.15448    | 0.15448    |   0.0 |  0.62
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.17039    | 0.17039    | 0.17039    |   0.0 |  0.69
Other   |            | 0.01804    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  753886 ave 753886 max 753886 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 753886
Ave neighs/atom = 376.943
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.168302097572, Press = 8.50763427665171
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8097.5034   -8097.5034    -8178.302    -8178.302    312.69894    312.69894    23802.321    23802.321    1442.2825    1442.2825 
   10000   -8102.3657   -8102.3657    -8182.527    -8182.527    310.23263    310.23263    23785.845    23785.845    1944.2827    1944.2827 
Loop time of 23.4294 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.688 ns/day, 6.508 hours/ns, 42.681 timesteps/s
55.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.155     | 23.155     | 23.155     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13226    | 0.13226    | 0.13226    |   0.0 |  0.56
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.12703    | 0.12703    | 0.12703    |   0.0 |  0.54
Other   |            | 0.01476    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8741 ave 8741 max 8741 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:  755364 ave 755364 max 755364 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 755364
Ave neighs/atom = 377.682
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.065483894312, Press = 1.19848439219013
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8102.3657   -8102.3657    -8182.527    -8182.527    310.23263    310.23263    23785.845    23785.845    1944.2827    1944.2827 
   11000   -8097.2276   -8097.2276   -8178.0227   -8178.0227    312.68533    312.68533    23799.307    23799.307     1684.167     1684.167 
Loop time of 21.2999 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.056 ns/day, 5.917 hours/ns, 46.949 timesteps/s
61.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.995     | 20.995     | 20.995     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092529   | 0.092529   | 0.092529   |   0.0 |  0.43
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.19783    | 0.19783    | 0.19783    |   0.0 |  0.93
Other   |            | 0.01464    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  756790 ave 756790 max 756790 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 756790
Ave neighs/atom = 378.395
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.705843445499, Press = -8.99430662273544
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8097.2276   -8097.2276   -8178.0227   -8178.0227    312.68533    312.68533    23799.307    23799.307     1684.167     1684.167 
   12000   -8101.5769   -8101.5769   -8179.9458   -8179.9458    303.29576    303.29576    23826.584    23826.584   -657.55243   -657.55243 
Loop time of 20.7743 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.159 ns/day, 5.771 hours/ns, 48.136 timesteps/s
62.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.519     | 20.519     | 20.519     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092245   | 0.092245   | 0.092245   |   0.0 |  0.44
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.14783    | 0.14783    | 0.14783    |   0.0 |  0.71
Other   |            | 0.01477    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  755708 ave 755708 max 755708 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 755708
Ave neighs/atom = 377.854
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.405399324568, Press = -10.0359500090762
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8101.5769   -8101.5769   -8179.9458   -8179.9458    303.29576    303.29576    23826.584    23826.584   -657.55243   -657.55243 
   13000   -8098.8558   -8098.8558   -8177.7012   -8177.7012    305.14014    305.14014    23832.999    23832.999   -740.79487   -740.79487 
Loop time of 22.6373 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.817 ns/day, 6.288 hours/ns, 44.175 timesteps/s
57.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.372     | 22.372     | 22.372     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10232    | 0.10232    | 0.10232    |   0.0 |  0.45
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.14802    | 0.14802    | 0.14802    |   0.0 |  0.65
Other   |            | 0.01454    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  753820 ave 753820 max 753820 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 753820
Ave neighs/atom = 376.91
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.410150128677, Press = 0.508562049531397
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8098.8558   -8098.8558   -8177.7012   -8177.7012    305.14014    305.14014    23832.999    23832.999   -740.79487   -740.79487 
   14000    -8097.858    -8097.858    -8177.485    -8177.485    308.16468    308.16468    23831.188    23831.188   -559.27246   -559.27246 
Loop time of 25.2726 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.419 ns/day, 7.020 hours/ns, 39.569 timesteps/s
51.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.92      | 24.92      | 24.92      |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091559   | 0.091559   | 0.091559   |   0.0 |  0.36
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.22608    | 0.22608    | 0.22608    |   0.0 |  0.89
Other   |            | 0.03535    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8741 ave 8741 max 8741 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:  752824 ave 752824 max 752824 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 752824
Ave neighs/atom = 376.412
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.526712119729, Press = 2.36118423481352
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    -8097.858    -8097.858    -8177.485    -8177.485    308.16468    308.16468    23831.188    23831.188   -559.27246   -559.27246 
   15000    -8099.349    -8099.349   -8180.7538   -8180.7538    315.04499    315.04499    23836.583    23836.583   -1338.5018   -1338.5018 
Loop time of 23.6247 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.657 ns/day, 6.562 hours/ns, 42.329 timesteps/s
55.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.35      | 23.35      | 23.35      |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09269    | 0.09269    | 0.09269    |   0.0 |  0.39
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.16759    | 0.16759    | 0.16759    |   0.0 |  0.71
Other   |            | 0.01483    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  753288 ave 753288 max 753288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 753288
Ave neighs/atom = 376.644
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.643042394779, Press = 3.10720098284236
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -8099.349    -8099.349   -8180.7538   -8180.7538    315.04499    315.04499    23836.583    23836.583   -1338.5018   -1338.5018 
   16000    -8095.517    -8095.517   -8176.3353   -8176.3353    312.77539    312.77539    23847.898    23847.898   -1530.3212   -1530.3212 
Loop time of 23.8841 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.617 ns/day, 6.634 hours/ns, 41.869 timesteps/s
54.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.609     | 23.609     | 23.609     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09234    | 0.09234    | 0.09234    |   0.0 |  0.39
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.16714    | 0.16714    | 0.16714    |   0.0 |  0.70
Other   |            | 0.01514    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8741 ave 8741 max 8741 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:  752604 ave 752604 max 752604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 752604
Ave neighs/atom = 376.302
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.872071588513, Press = 5.83359880426836
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -8095.517    -8095.517   -8176.3353   -8176.3353    312.77539    312.77539    23847.898    23847.898   -1530.3212   -1530.3212 
   17000   -8101.3922   -8101.3922   -8181.8352   -8181.8352    311.32246    311.32246    23826.951    23826.951   -802.37445   -802.37445 
Loop time of 22.149 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.901 ns/day, 6.153 hours/ns, 45.149 timesteps/s
59.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.866     | 21.866     | 21.866     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091647   | 0.091647   | 0.091647   |   0.0 |  0.41
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.17688    | 0.17688    | 0.17688    |   0.0 |  0.80
Other   |            | 0.01487    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8743 ave 8743 max 8743 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:  751674 ave 751674 max 751674 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 751674
Ave neighs/atom = 375.837
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.810668369773, Press = 9.85101002693393
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -8101.3922   -8101.3922   -8181.8352   -8181.8352    311.32246    311.32246    23826.951    23826.951   -802.37445   -802.37445 
   18000   -8095.7295   -8095.7295   -8176.8013   -8176.8013    313.75637    313.75637    23802.218    23802.218    1635.8053    1635.8053 
Loop time of 22.3939 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.858 ns/day, 6.221 hours/ns, 44.655 timesteps/s
58.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.112     | 22.112     | 22.112     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071212   | 0.071212   | 0.071212   |   0.0 |  0.32
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.19623    | 0.19623    | 0.19623    |   0.0 |  0.88
Other   |            | 0.01461    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  753596 ave 753596 max 753596 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 753596
Ave neighs/atom = 376.798
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.778613926463, Press = 8.0199531581317
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -8095.7295   -8095.7295   -8176.8013   -8176.8013    313.75637    313.75637    23802.218    23802.218    1635.8053    1635.8053 
   19000   -8098.6954   -8098.6954   -8179.3654   -8179.3654    312.20099    312.20099    23793.057    23793.057     1931.087     1931.087 
Loop time of 22.1806 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.895 ns/day, 6.161 hours/ns, 45.084 timesteps/s
58.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.987     | 21.987     | 21.987     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052527   | 0.052527   | 0.052527   |   0.0 |  0.24
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.12659    | 0.12659    | 0.12659    |   0.0 |  0.57
Other   |            | 0.01448    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  755364 ave 755364 max 755364 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 755364
Ave neighs/atom = 377.682
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.938089662644, Press = 4.33819193254024
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -8098.6954   -8098.6954   -8179.3654   -8179.3654    312.20099    312.20099    23793.057    23793.057     1931.087     1931.087 
   20000   -8097.9296   -8097.9296   -8179.6693   -8179.6693    316.34112    316.34112    23792.927    23792.927    1931.4166    1931.4166 
Loop time of 22.6032 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.822 ns/day, 6.279 hours/ns, 44.242 timesteps/s
57.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.351     | 22.351     | 22.351     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11167    | 0.11167    | 0.11167    |   0.0 |  0.49
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.12609    | 0.12609    | 0.12609    |   0.0 |  0.56
Other   |            | 0.0148     |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  755830 ave 755830 max 755830 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 755830
Ave neighs/atom = 377.915
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.915177891821, Press = 1.10575860176219
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -8097.9296   -8097.9296   -8179.6693   -8179.6693    316.34112    316.34112    23792.927    23792.927    1931.4166    1931.4166 
   21000   -8098.8504   -8098.8504   -8178.7407   -8178.7407    309.18364    309.18364    23797.676    23797.676    1628.4093    1628.4093 
Loop time of 23.3731 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.697 ns/day, 6.493 hours/ns, 42.784 timesteps/s
55.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.139     | 23.139     | 23.139     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093879   | 0.093879   | 0.093879   |   0.0 |  0.40
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.12594    | 0.12594    | 0.12594    |   0.0 |  0.54
Other   |            | 0.0147     |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  755996 ave 755996 max 755996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 755996
Ave neighs/atom = 377.998
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.961570503271, Press = -0.484128194219716
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -8098.8504   -8098.8504   -8178.7407   -8178.7407    309.18364    309.18364    23797.676    23797.676    1628.4093    1628.4093 
   22000   -8093.4799   -8093.4799   -8176.7884   -8176.7884    322.41241    322.41241    23817.068    23817.068    729.59517    729.59517 
Loop time of 26.4246 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.270 ns/day, 7.340 hours/ns, 37.844 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    | 26.041     | 26.041     | 26.041     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18231    | 0.18231    | 0.18231    |   0.0 |  0.69
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 0.1668     | 0.1668     | 0.1668     |   0.0 |  0.63
Other   |            | 0.03462    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  755522 ave 755522 max 755522 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 755522
Ave neighs/atom = 377.761
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.087595572586, Press = -0.884966744005134
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -8093.4799   -8093.4799   -8176.7884   -8176.7884    322.41241    322.41241    23817.068    23817.068    729.59517    729.59517 
   23000   -8098.9509   -8098.9509   -8180.3669   -8180.3669    315.08859    315.08859    23832.585    23832.585   -912.58704   -912.58704 
Loop time of 27.749 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.114 ns/day, 7.708 hours/ns, 36.037 timesteps/s
47.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.523     | 27.523     | 27.523     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092704   | 0.092704   | 0.092704   |   0.0 |  0.33
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.11748    | 0.11748    | 0.11748    |   0.0 |  0.42
Other   |            | 0.01525    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  754004 ave 754004 max 754004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 754004
Ave neighs/atom = 377.002
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.210941846598, Press = -1.42291286410118
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -8098.9509   -8098.9509   -8180.3669   -8180.3669    315.08859    315.08859    23832.585    23832.585   -912.58704   -912.58704 
   24000   -8097.1789   -8097.1789   -8178.1417   -8178.1417    313.33421    313.33421    23866.489    23866.489   -3065.3744   -3065.3744 
Loop time of 25.9615 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.328 ns/day, 7.212 hours/ns, 38.519 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    | 25.734     | 25.734     | 25.734     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07209    | 0.07209    | 0.07209    |   0.0 |  0.28
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.14115    | 0.14115    | 0.14115    |   0.0 |  0.54
Other   |            | 0.01467    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  752616 ave 752616 max 752616 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 752616
Ave neighs/atom = 376.308
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.216447040064, Press = -0.75960773801737
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -8097.1789   -8097.1789   -8178.1417   -8178.1417    313.33421    313.33421    23866.489    23866.489   -3065.3744   -3065.3744 
   25000   -8096.0437   -8096.0437   -8177.1622   -8177.1622    313.93692    313.93692    23881.161    23881.161   -3970.5718   -3970.5718 
Loop time of 27.7397 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.115 ns/day, 7.705 hours/ns, 36.049 timesteps/s
46.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.387     | 27.387     | 27.387     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13214    | 0.13214    | 0.13214    |   0.0 |  0.48
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.16587    | 0.16587    | 0.16587    |   0.0 |  0.60
Other   |            | 0.05501    |            |       |  0.20

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8743 ave 8743 max 8743 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:  750448 ave 750448 max 750448 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 750448
Ave neighs/atom = 375.224
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.255544001238, Press = 2.11862526149758
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -8096.0437   -8096.0437   -8177.1622   -8177.1622    313.93692    313.93692    23881.161    23881.161   -3970.5718   -3970.5718 
   26000   -8100.4648   -8100.4648   -8180.9036   -8180.9036    311.30656    311.30656    23836.402    23836.402   -1408.1632   -1408.1632 
Loop time of 26.2383 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.293 ns/day, 7.288 hours/ns, 38.112 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    | 25.907     | 25.907     | 25.907     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15145    | 0.15145    | 0.15145    |   0.0 |  0.58
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.14521    | 0.14521    | 0.14521    |   0.0 |  0.55
Other   |            | 0.03461    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  749078 ave 749078 max 749078 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 749078
Ave neighs/atom = 374.539
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.380262329163, Press = 2.81941892609897
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -8100.4648   -8100.4648   -8180.9036   -8180.9036    311.30656    311.30656    23836.402    23836.402   -1408.1632   -1408.1632 
   27000   -8096.7307   -8096.7307   -8177.8423   -8177.8423    313.91022    313.91022    23821.625    23821.625    103.42018    103.42018 
Loop time of 21.7888 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.965 ns/day, 6.052 hours/ns, 45.895 timesteps/s
59.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.517     | 21.517     | 21.517     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092022   | 0.092022   | 0.092022   |   0.0 |  0.42
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.14577    | 0.14577    | 0.14577    |   0.0 |  0.67
Other   |            | 0.03441    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  752064 ave 752064 max 752064 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 752064
Ave neighs/atom = 376.032
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.317457266426, Press = 2.6820763064572
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -8096.7307   -8096.7307   -8177.8423   -8177.8423    313.91022    313.91022    23821.625    23821.625    103.42018    103.42018 
   28000   -8098.7562   -8098.7562   -8179.7375   -8179.7375    313.40592    313.40592    23800.515    23800.515    1295.4813    1295.4813 
Loop time of 25.1951 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.429 ns/day, 6.999 hours/ns, 39.690 timesteps/s
51.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.842     | 24.842     | 24.842     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21216    | 0.21216    | 0.21216    |   0.0 |  0.84
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.10615    | 0.10615    | 0.10615    |   0.0 |  0.42
Other   |            | 0.03482    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8741 ave 8741 max 8741 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:  753052 ave 753052 max 753052 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 753052
Ave neighs/atom = 376.526
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.336534596439, Press = 2.43512908581827
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -8098.7562   -8098.7562   -8179.7375   -8179.7375    313.40592    313.40592    23800.515    23800.515    1295.4813    1295.4813 
   29000   -8096.3249   -8096.3249   -8178.4324   -8178.4324    317.76478    317.76478     23790.98     23790.98    2268.4124    2268.4124 
Loop time of 21.3777 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.042 ns/day, 5.938 hours/ns, 46.778 timesteps/s
61.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.118     | 21.118     | 21.118     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072018   | 0.072018   | 0.072018   |   0.0 |  0.34
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.17226    | 0.17226    | 0.17226    |   0.0 |  0.81
Other   |            | 0.01494    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  754970 ave 754970 max 754970 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 754970
Ave neighs/atom = 377.485
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.357449723891, Press = 0.947825750637945
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -8096.3249   -8096.3249   -8178.4324   -8178.4324    317.76478    317.76478     23790.98     23790.98    2268.4124    2268.4124 
   30000   -8100.9857   -8100.9857   -8179.4436   -8179.4436    303.64024    303.64024    23772.688    23772.688    3175.9726    3175.9726 
Loop time of 19.1227 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.518 ns/day, 5.312 hours/ns, 52.294 timesteps/s
68.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.89      | 18.89      | 18.89      |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091645   | 0.091645   | 0.091645   |   0.0 |  0.48
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.12639    | 0.12639    | 0.12639    |   0.0 |  0.66
Other   |            | 0.01466    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  754776 ave 754776 max 754776 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 754776
Ave neighs/atom = 377.388
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.360896507399, Press = -2.45687110085703
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -8100.9857   -8100.9857   -8179.4436   -8179.4436    303.64024    303.64024    23772.688    23772.688    3175.9726    3175.9726 
   31000    -8098.592    -8098.592   -8179.1343   -8179.1343    311.70705    311.70705    23818.365    23818.365    116.03759    116.03759 
Loop time of 20.8573 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.142 ns/day, 5.794 hours/ns, 47.945 timesteps/s
63.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.576     | 20.576     | 20.576     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073071   | 0.073071   | 0.073071   |   0.0 |  0.35
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.17303    | 0.17303    | 0.17303    |   0.0 |  0.83
Other   |            | 0.03502    |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  756932 ave 756932 max 756932 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 756932
Ave neighs/atom = 378.466
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.349049365465, Press = -2.20056673569511
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000    -8098.592    -8098.592   -8179.1343   -8179.1343    311.70705    311.70705    23818.365    23818.365    116.03759    116.03759 
   32000   -8098.0661   -8098.0661   -8179.6458   -8179.6458    315.72207    315.72207    23834.979    23834.979   -1029.4888   -1029.4888 
Loop time of 20.6632 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.181 ns/day, 5.740 hours/ns, 48.395 timesteps/s
63.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.423     | 20.423     | 20.423     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073678   | 0.073678   | 0.073678   |   0.0 |  0.36
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.15144    | 0.15144    | 0.15144    |   0.0 |  0.73
Other   |            | 0.01497    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  753174 ave 753174 max 753174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 753174
Ave neighs/atom = 376.587
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.326163455856, Press = -0.558720211372321
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -8098.0661   -8098.0661   -8179.6458   -8179.6458    315.72207    315.72207    23834.979    23834.979   -1029.4888   -1029.4888 
   33000   -8098.7767   -8098.7767   -8178.1604   -8178.1604    307.22335    307.22335    23843.218    23843.218   -1536.8811   -1536.8811 
Loop time of 19.7703 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.370 ns/day, 5.492 hours/ns, 50.581 timesteps/s
66.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.453     | 19.453     | 19.453     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11334    | 0.11334    | 0.11334    |   0.0 |  0.57
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.16928    | 0.16928    | 0.16928    |   0.0 |  0.86
Other   |            | 0.03474    |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8741 ave 8741 max 8741 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:  752418 ave 752418 max 752418 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 752418
Ave neighs/atom = 376.209
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.412718965353, Press = 0.726455044039686
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -8098.7767   -8098.7767   -8178.1604   -8178.1604    307.22335    307.22335    23843.218    23843.218   -1536.8811   -1536.8811 
   34000   -8097.0256   -8097.0256   -8178.0799   -8178.0799    313.68868    313.68868    23856.956    23856.956   -2397.4164   -2397.4164 
Loop time of 22.6399 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.816 ns/day, 6.289 hours/ns, 44.170 timesteps/s
58.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.344     | 22.344     | 22.344     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072455   | 0.072455   | 0.072455   |   0.0 |  0.32
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.18779    | 0.18779    | 0.18779    |   0.0 |  0.83
Other   |            | 0.03518    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  751922 ave 751922 max 751922 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 751922
Ave neighs/atom = 375.961
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.385990105879, Press = 2.14060140066663
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -8097.0256   -8097.0256   -8178.0799   -8178.0799    313.68868    313.68868    23856.956    23856.956   -2397.4164   -2397.4164 
   35000   -8098.7813   -8098.7813   -8178.9116   -8178.9116    310.11242    310.11242    23853.445    23853.445   -2264.6056   -2264.6056 
Loop time of 23.6489 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.653 ns/day, 6.569 hours/ns, 42.285 timesteps/s
55.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.414     | 23.414     | 23.414     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072359   | 0.072359   | 0.072359   |   0.0 |  0.31
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.14777    | 0.14777    | 0.14777    |   0.0 |  0.62
Other   |            | 0.015      |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  750862 ave 750862 max 750862 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 750862
Ave neighs/atom = 375.431
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.324557120892, Press = 5.62380094794638
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -8098.7813   -8098.7813   -8178.9116   -8178.9116    310.11242    310.11242    23853.445    23853.445   -2264.6056   -2264.6056 
   36000   -8093.3245   -8093.3245   -8176.0368   -8176.0368    320.10527    320.10527    23817.775    23817.775    669.94421    669.94421 
Loop time of 21.7746 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.968 ns/day, 6.049 hours/ns, 45.925 timesteps/s
60.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.558     | 21.558     | 21.558     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07307    | 0.07307    | 0.07307    |   0.0 |  0.34
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.12815    | 0.12815    | 0.12815    |   0.0 |  0.59
Other   |            | 0.01538    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8743 ave 8743 max 8743 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:  751196 ave 751196 max 751196 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 751196
Ave neighs/atom = 375.598
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.338773771795, Press = 3.58928971890844
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -8093.3245   -8093.3245   -8176.0368   -8176.0368    320.10527    320.10527    23817.775    23817.775    669.94421    669.94421 
   37000   -8097.8799   -8097.8799   -8179.9022   -8179.9022     317.4346     317.4346    23794.982    23794.982    1632.8525    1632.8525 
Loop time of 24.16 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.576 ns/day, 6.711 hours/ns, 41.391 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    | 23.845     | 23.845     | 23.845     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09229    | 0.09229    | 0.09229    |   0.0 |  0.38
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.20763    | 0.20763    | 0.20763    |   0.0 |  0.86
Other   |            | 0.01489    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  753244 ave 753244 max 753244 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 753244
Ave neighs/atom = 376.622
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.398141366904, Press = 2.12661576551202
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -8097.8799   -8097.8799   -8179.9022   -8179.9022     317.4346     317.4346    23794.982    23794.982    1632.8525    1632.8525 
   38000   -8099.3216   -8099.3216   -8181.1023   -8181.1023    316.49981    316.49981     23789.98     23789.98    1890.3681    1890.3681 
Loop time of 20.181 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.281 ns/day, 5.606 hours/ns, 49.551 timesteps/s
65.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.966     | 19.966     | 19.966     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07343    | 0.07343    | 0.07343    |   0.0 |  0.36
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.12681    | 0.12681    | 0.12681    |   0.0 |  0.63
Other   |            | 0.01477    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  754996 ave 754996 max 754996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 754996
Ave neighs/atom = 377.498
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.466310277444, Press = 0.822767737207559
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -8099.3216   -8099.3216   -8181.1023   -8181.1023    316.49981    316.49981     23789.98     23789.98    1890.3681    1890.3681 
   39000   -8096.6524   -8096.6524   -8178.7205   -8178.7205    317.61192    317.61192    23811.814    23811.814    679.21652    679.21652 
Loop time of 19.7829 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.367 ns/day, 5.495 hours/ns, 50.549 timesteps/s
66.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.587     | 19.587     | 19.587     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072397   | 0.072397   | 0.072397   |   0.0 |  0.37
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.10836    | 0.10836    | 0.10836    |   0.0 |  0.55
Other   |            | 0.01481    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  755656 ave 755656 max 755656 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 755656
Ave neighs/atom = 377.828
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.449162221259, Press = -0.423916993918731
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -8096.6524   -8096.6524   -8178.7205   -8178.7205    317.61192    317.61192    23811.814    23811.814    679.21652    679.21652 
   40000   -8098.9346   -8098.9346   -8180.0358   -8180.0358    313.87004    313.87004    23834.874    23834.874   -1201.7428   -1201.7428 
Loop time of 22.6032 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.822 ns/day, 6.279 hours/ns, 44.242 timesteps/s
58.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.348     | 22.348     | 22.348     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092594   | 0.092594   | 0.092594   |   0.0 |  0.41
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.14798    | 0.14798    | 0.14798    |   0.0 |  0.65
Other   |            | 0.01497    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8741 ave 8741 max 8741 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:  753732 ave 753732 max 753732 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 753732
Ave neighs/atom = 376.866
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.44421503665, Press = -1.62472483276853
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   40000   -8098.9346   -8098.9346   -8180.0358   -8180.0358    313.87004    313.87004    23834.874    23834.874   -1201.7428   -1201.7428 
   41000   -8098.2638   -8098.2638   -8177.9944   -8177.9944    308.56603    308.56603    23876.711    23876.711   -3847.9856   -3847.9856 
Loop time of 19.1122 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.521 ns/day, 5.309 hours/ns, 52.323 timesteps/s
68.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.937     | 18.937     | 18.937     |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052363   | 0.052363   | 0.052363   |   0.0 |  0.27
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.10811    | 0.10811    | 0.10811    |   0.0 |  0.57
Other   |            | 0.01505    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  752506 ave 752506 max 752506 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 752506
Ave neighs/atom = 376.253
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.478422346327, Press = -1.04712433904394
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   41000   -8098.2638   -8098.2638   -8177.9944   -8177.9944    308.56603    308.56603    23876.711    23876.711   -3847.9856   -3847.9856 
   42000   -8095.7988   -8095.7988   -8178.6516   -8178.6516    320.64874    320.64874    23851.605    23851.605     -2026.25     -2026.25 
Loop time of 21.6611 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.989 ns/day, 6.017 hours/ns, 46.166 timesteps/s
60.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.394     | 21.394     | 21.394     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082915   | 0.082915   | 0.082915   |   0.0 |  0.38
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.12858    | 0.12858    | 0.12858    |   0.0 |  0.59
Other   |            | 0.0552     |            |       |  0.25

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  749558 ave 749558 max 749558 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 749558
Ave neighs/atom = 374.779
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 = 313.519817660201, Press = 1.24313320345279
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   42000   -8095.7988   -8095.7988   -8178.6516   -8178.6516    320.64874    320.64874    23851.605    23851.605     -2026.25     -2026.25 
   43000   -8099.1674   -8099.1674   -8180.2243   -8180.2243    313.69847    313.69847    23837.066    23837.066    -1267.164    -1267.164 
Loop time of 24.5547 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.519 ns/day, 6.821 hours/ns, 40.725 timesteps/s
54.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.293     | 24.293     | 24.293     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094422   | 0.094422   | 0.094422   |   0.0 |  0.38
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.13256    | 0.13256    | 0.13256    |   0.0 |  0.54
Other   |            | 0.03505    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  751372 ave 751372 max 751372 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 751372
Ave neighs/atom = 375.686
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.523603599433, Press = 1.95425046349314
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   43000   -8099.1674   -8099.1674   -8180.2243   -8180.2243    313.69847    313.69847    23837.066    23837.066    -1267.164    -1267.164 
   44000   -8097.3355   -8097.3355   -8178.2894   -8178.2894    313.30018    313.30018    23822.719    23822.719   -28.366546   -28.366546 
Loop time of 25.9479 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.330 ns/day, 7.208 hours/ns, 38.539 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    | 25.54      | 25.54      | 25.54      |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092907   | 0.092907   | 0.092907   |   0.0 |  0.36
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.27911    | 0.27911    | 0.27911    |   0.0 |  1.08
Other   |            | 0.03553    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  752330 ave 752330 max 752330 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 752330
Ave neighs/atom = 376.165
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.510399239056, Press = 2.6057467225013
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   44000   -8097.3355   -8097.3355   -8178.2894   -8178.2894    313.30018    313.30018    23822.719    23822.719   -28.366546   -28.366546 
   45000   -8098.8929   -8098.8929   -8179.7139   -8179.7139    312.78584    312.78584    23788.178    23788.178    2177.1234    2177.1234 
Loop time of 28.6924 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.011 ns/day, 7.970 hours/ns, 34.852 timesteps/s
46.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.403     | 28.403     | 28.403     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053589   | 0.053589   | 0.053589   |   0.0 |  0.19
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.20026    | 0.20026    | 0.20026    |   0.0 |  0.70
Other   |            | 0.03549    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8737 ave 8737 max 8737 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:  753234 ave 753234 max 753234 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 753234
Ave neighs/atom = 376.617
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.485988077291, Press = 3.37014351048043
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   45000   -8098.8929   -8098.8929   -8179.7139   -8179.7139    312.78584    312.78584    23788.178    23788.178    2177.1234    2177.1234 
   46000   -8096.8644   -8096.8644    -8177.332    -8177.332    311.41794    311.41794    23761.539    23761.539    4315.5618    4315.5618 
Loop time of 28.5232 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.029 ns/day, 7.923 hours/ns, 35.059 timesteps/s
46.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.205     | 28.205     | 28.205     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073466   | 0.073466   | 0.073466   |   0.0 |  0.26
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.20942    | 0.20942    | 0.20942    |   0.0 |  0.73
Other   |            | 0.0349     |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  755382 ave 755382 max 755382 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 755382
Ave neighs/atom = 377.691
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.504069753101, Press = 2.06927058992463
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   46000   -8096.8644   -8096.8644    -8177.332    -8177.332    311.41794    311.41794    23761.539    23761.539    4315.5618    4315.5618 
   47000   -8098.5741   -8098.5741   -8179.6436   -8179.6436    313.74742    313.74742    23804.145    23804.145    1080.1545    1080.1545 
Loop time of 28.3317 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.050 ns/day, 7.870 hours/ns, 35.296 timesteps/s
47.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.042     | 28.042     | 28.042     |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14357    | 0.14357    | 0.14357    |   0.0 |  0.51
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.13107    | 0.13107    | 0.13107    |   0.0 |  0.46
Other   |            | 0.01537    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  757400 ave 757400 max 757400 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 757400
Ave neighs/atom = 378.7
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.476282073654, Press = 0.947301069971832
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   47000   -8098.5741   -8098.5741   -8179.6436   -8179.6436    313.74742    313.74742    23804.145    23804.145    1080.1545    1080.1545 
   48000     -8098.01     -8098.01   -8179.5607   -8179.5607    315.60933    315.60933    23819.773    23819.773   -38.538718   -38.538718 
Loop time of 29.2327 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.956 ns/day, 8.120 hours/ns, 34.208 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    | 28.931     | 28.931     | 28.931     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08588    | 0.08588    | 0.08588    |   0.0 |  0.29
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.20048    | 0.20048    | 0.20048    |   0.0 |  0.69
Other   |            | 0.01553    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  754538 ave 754538 max 754538 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 754538
Ave neighs/atom = 377.269
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.483848029248, Press = 0.435646406702311
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   48000     -8098.01     -8098.01   -8179.5607   -8179.5607    315.60933    315.60933    23819.773    23819.773   -38.538718   -38.538718 
   49000     -8098.56     -8098.56   -8179.4103   -8179.4103    312.89888    312.89888    23835.262    23835.262   -1070.0866   -1070.0866 
Loop time of 32.2038 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.683 ns/day, 8.945 hours/ns, 31.052 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    | 31.786     | 31.786     | 31.786     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11504    | 0.11504    | 0.11504    |   0.0 |  0.36
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.28646    | 0.28646    | 0.28646    |   0.0 |  0.89
Other   |            | 0.01585    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  753268 ave 753268 max 753268 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 753268
Ave neighs/atom = 376.634
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.516427544322, Press = 0.171118768165784
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   49000     -8098.56     -8098.56   -8179.4103   -8179.4103    312.89888    312.89888    23835.262    23835.262   -1070.0866   -1070.0866 
   50000   -8097.6529   -8097.6529   -8178.7686   -8178.7686    313.92628    313.92628    23874.076    23874.076   -3735.5242   -3735.5242 
Loop time of 31.3534 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.756 ns/day, 8.709 hours/ns, 31.894 timesteps/s
42.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.965     | 30.965     | 30.965     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067923   | 0.067923   | 0.067923   |   0.0 |  0.22
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.27452    | 0.27452    | 0.27452    |   0.0 |  0.88
Other   |            | 0.04541    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  752018 ave 752018 max 752018 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 752018
Ave neighs/atom = 376.009
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.501337288041, Press = 0.359135720359924
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   50000   -8097.6529   -8097.6529   -8178.7686   -8178.7686    313.92628    313.92628    23874.076    23874.076   -3735.5242   -3735.5242 
   51000   -8099.9969   -8099.9969   -8178.2462   -8178.2462    302.83297    302.83297    23876.034    23876.034   -3847.3036   -3847.3036 
Loop time of 32.3576 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.670 ns/day, 8.988 hours/ns, 30.905 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    | 31.939     | 31.939     | 31.939     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10463    | 0.10463    | 0.10463    |   0.0 |  0.32
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.29844    | 0.29844    | 0.29844    |   0.0 |  0.92
Other   |            | 0.01559    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8741 ave 8741 max 8741 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:  749462 ave 749462 max 749462 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 749462
Ave neighs/atom = 374.731
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 = 313.422978677317, Press = 2.24502175797696
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   51000   -8099.9969   -8099.9969   -8178.2462   -8178.2462    302.83297    302.83297    23876.034    23876.034   -3847.3036   -3847.3036 
   52000   -8100.0663   -8100.0663   -8179.9867   -8179.9867    309.30047    309.30047    23825.483    23825.483   -525.19245   -525.19245 
Loop time of 32.2591 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.678 ns/day, 8.961 hours/ns, 30.999 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    | 31.919     | 31.919     | 31.919     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1138     | 0.1138     | 0.1138     |   0.0 |  0.35
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.19051    | 0.19051    | 0.19051    |   0.0 |  0.59
Other   |            | 0.03614    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8737 ave 8737 max 8737 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:  749142 ave 749142 max 749142 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 749142
Ave neighs/atom = 374.571
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.413712375339, Press = 1.89174445245695
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   52000   -8100.0663   -8100.0663   -8179.9867   -8179.9867    309.30047    309.30047    23825.483    23825.483   -525.19245   -525.19245 
   53000   -8100.6421   -8100.6421   -8181.1163   -8181.1163    311.44352    311.44352    23815.841    23815.841    23.531967    23.531967 
Loop time of 31.5692 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.737 ns/day, 8.769 hours/ns, 31.676 timesteps/s
41.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.169     | 31.169     | 31.169     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16383    | 0.16383    | 0.16383    |   0.0 |  0.52
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.20111    | 0.20111    | 0.20111    |   0.0 |  0.64
Other   |            | 0.03557    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8739 ave 8739 max 8739 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:  752494 ave 752494 max 752494 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 752494
Ave neighs/atom = 376.247
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.401691905153, Press = 1.95664392840662
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   53000   -8100.6421   -8100.6421   -8181.1163   -8181.1163    311.44352    311.44352    23815.841    23815.841    23.531967    23.531967 
   54000   -8094.9566   -8094.9566   -8176.1507   -8176.1507    314.22953    314.22953    23803.758    23803.758    1606.3504    1606.3504 
Loop time of 30.0866 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.872 ns/day, 8.357 hours/ns, 33.237 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    | 29.675     | 29.675     | 29.675     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10529    | 0.10529    | 0.10529    |   0.0 |  0.35
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.25052    | 0.25052    | 0.25052    |   0.0 |  0.83
Other   |            | 0.0555     |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8737 ave 8737 max 8737 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:  752674 ave 752674 max 752674 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 752674
Ave neighs/atom = 376.337
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.41274031477, Press = 1.76395690453252
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   54000   -8094.9566   -8094.9566   -8176.1507   -8176.1507    314.22953    314.22953    23803.758    23803.758    1606.3504    1606.3504 
   55000   -8098.4207   -8098.4207   -8181.1144   -8181.1144    320.03333    320.03333    23768.796    23768.796    3484.8701    3484.8701 
Loop time of 31.4627 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.746 ns/day, 8.740 hours/ns, 31.784 timesteps/s
42.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.087     | 31.087     | 31.087     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094383   | 0.094383   | 0.094383   |   0.0 |  0.30
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.24555    | 0.24555    | 0.24555    |   0.0 |  0.78
Other   |            | 0.03564    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  754116 ave 754116 max 754116 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 754116
Ave neighs/atom = 377.058
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.432731360861, Press = 1.23983016824757
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   55000   -8098.4207   -8098.4207   -8181.1144   -8181.1144    320.03333    320.03333    23768.796    23768.796    3484.8701    3484.8701 
   56000   -8101.0916   -8101.0916   -8181.4285   -8181.4285    310.91199    310.91199    23781.692    23781.692    2368.5528    2368.5528 
Loop time of 33.2189 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.601 ns/day, 9.227 hours/ns, 30.103 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    | 32.802     | 32.802     | 32.802     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1336     | 0.1336     | 0.1336     |   0.0 |  0.40
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.23568    | 0.23568    | 0.23568    |   0.0 |  0.71
Other   |            | 0.0472     |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  756772 ave 756772 max 756772 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 756772
Ave neighs/atom = 378.386
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.444826131229, Press = -0.181574822158175
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   56000   -8101.0916   -8101.0916   -8181.4285   -8181.4285    310.91199    310.91199    23781.692    23781.692    2368.5528    2368.5528 
   57000   -8096.7578   -8096.7578   -8177.9756   -8177.9756    314.32156    314.32156    23819.334    23819.334    280.98579    280.98579 
Loop time of 29.2538 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.953 ns/day, 8.126 hours/ns, 34.184 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    | 28.786     | 28.786     | 28.786     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12373    | 0.12373    | 0.12373    |   0.0 |  0.42
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.32906    | 0.32906    | 0.32906    |   0.0 |  1.12
Other   |            | 0.01525    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  755556 ave 755556 max 755556 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 755556
Ave neighs/atom = 377.778
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 = 313.396602079933, Press = 0.49421189674116
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   57000   -8096.7578   -8096.7578   -8177.9756   -8177.9756    314.32156    314.32156    23819.334    23819.334    280.98579    280.98579 
   58000    -8099.722    -8099.722   -8179.2165   -8179.2165    307.65162    307.65162    23826.343    23826.343   -412.73192   -412.73192 
Loop time of 34.8872 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.477 ns/day, 9.691 hours/ns, 28.664 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    | 34.413     | 34.413     | 34.413     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19523    | 0.19523    | 0.19523    |   0.0 |  0.56
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.22293    | 0.22293    | 0.22293    |   0.0 |  0.64
Other   |            | 0.05563    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8741 ave 8741 max 8741 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:  752946 ave 752946 max 752946 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 752946
Ave neighs/atom = 376.473
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.359005395266, Press = 0.796351927122177
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   58000    -8099.722    -8099.722   -8179.2165   -8179.2165    307.65162    307.65162    23826.343    23826.343   -412.73192   -412.73192 
   59000   -8095.1593   -8095.1593   -8177.5371   -8177.5371    318.81031    318.81031    23830.402    23830.402   -379.22724   -379.22724 
Loop time of 38.602 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.238 ns/day, 10.723 hours/ns, 25.905 timesteps/s
34.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.129     | 38.129     | 38.129     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17565    | 0.17565    | 0.17565    |   0.0 |  0.46
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.23205    | 0.23205    | 0.23205    |   0.0 |  0.60
Other   |            | 0.06567    |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8741 ave 8741 max 8741 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:  752534 ave 752534 max 752534 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 752534
Ave neighs/atom = 376.267
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.366577719248, Press = 1.08824568572263
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   59000   -8095.1593   -8095.1593   -8177.5371   -8177.5371    318.81031    318.81031    23830.402    23830.402   -379.22724   -379.22724 
   60000   -8098.3328   -8098.3328    -8178.635    -8178.635    310.77763    310.77763    23829.374    23829.374   -591.41536   -591.41536 
Loop time of 35.8094 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.413 ns/day, 9.947 hours/ns, 27.926 timesteps/s
37.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.253     | 35.253     | 35.253     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22145    | 0.22145    | 0.22145    |   0.0 |  0.62
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.26278    | 0.26278    | 0.26278    |   0.0 |  0.73
Other   |            | 0.0722     |            |       |  0.20

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  752810 ave 752810 max 752810 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 752810
Ave neighs/atom = 376.405
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.391271221425, Press = 1.67247670291081
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   60000   -8098.3328   -8098.3328    -8178.635    -8178.635    310.77763    310.77763    23829.374    23829.374   -591.41536   -591.41536 
   61000   -8099.0147   -8099.0147   -8178.7681   -8178.7681     308.6539     308.6539    23815.295    23815.295    367.47963    367.47963 
Loop time of 38.9475 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.218 ns/day, 10.819 hours/ns, 25.676 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.486     | 38.486     | 38.486     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17437    | 0.17437    | 0.17437    |   0.0 |  0.45
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.21101    | 0.21101    | 0.21101    |   0.0 |  0.54
Other   |            | 0.07597    |            |       |  0.20

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8739 ave 8739 max 8739 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:  752334 ave 752334 max 752334 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 752334
Ave neighs/atom = 376.167
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.430845420644, Press = 2.02927966148688
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   61000   -8099.0147   -8099.0147   -8178.7681   -8178.7681     308.6539     308.6539    23815.295    23815.295    367.47963    367.47963 
   62000   -8096.5484   -8096.5484   -8179.5647   -8179.5647    321.28165    321.28165    23799.851    23799.851    1469.8206    1469.8206 
Loop time of 39.4582 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.190 ns/day, 10.961 hours/ns, 25.343 timesteps/s
33.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.057     | 39.057     | 39.057     |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13413    | 0.13413    | 0.13413    |   0.0 |  0.34
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.21145    | 0.21145    | 0.21145    |   0.0 |  0.54
Other   |            | 0.05547    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8741 ave 8741 max 8741 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:  753042 ave 753042 max 753042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 753042
Ave neighs/atom = 376.521
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.436948258259, Press = 1.6578340440364
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   62000   -8096.5484   -8096.5484   -8179.5647   -8179.5647    321.28165    321.28165    23799.851    23799.851    1469.8206    1469.8206 
   63000   -8100.8026   -8100.8026   -8178.7952   -8178.7952    301.83927    301.83927    23782.062    23782.062    2611.3695    2611.3695 
Loop time of 38.8092 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.226 ns/day, 10.780 hours/ns, 25.767 timesteps/s
34.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.348     | 38.348     | 38.348     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15267    | 0.15267    | 0.15267    |   0.0 |  0.39
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.273      | 0.273      | 0.273      |   0.0 |  0.70
Other   |            | 0.03553    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8741 ave 8741 max 8741 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:  754584 ave 754584 max 754584 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 754584
Ave neighs/atom = 377.292
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.406991686098, Press = 1.06684352091783
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   63000   -8100.8026   -8100.8026   -8178.7952   -8178.7952    301.83927    301.83927    23782.062    23782.062    2611.3695    2611.3695 
   64000   -8097.6255   -8097.6255   -8179.9745   -8179.9745    318.69927    318.69927    23785.494    23785.494    2412.5132    2412.5132 
Loop time of 38.9665 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.217 ns/day, 10.824 hours/ns, 25.663 timesteps/s
33.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.485     | 38.485     | 38.485     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17435    | 0.17435    | 0.17435    |   0.0 |  0.45
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.27104    | 0.27104    | 0.27104    |   0.0 |  0.70
Other   |            | 0.03571    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8743 ave 8743 max 8743 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:  755462 ave 755462 max 755462 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 755462
Ave neighs/atom = 377.731
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 = 313.394622598077, Press = 0.207627612573589
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   64000   -8097.6255   -8097.6255   -8179.9745   -8179.9745    318.69927    318.69927    23785.494    23785.494    2412.5132    2412.5132 
   65000   -8098.5124   -8098.5124   -8179.4902   -8179.4902    313.39254    313.39254    23810.819    23810.819    687.60303    687.60303 
Loop time of 36.3206 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.379 ns/day, 10.089 hours/ns, 27.533 timesteps/s
35.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.941     | 35.941     | 35.941     |   0.0 | 98.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09354    | 0.09354    | 0.09354    |   0.0 |  0.26
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.25046    | 0.25046    | 0.25046    |   0.0 |  0.69
Other   |            | 0.03547    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  755718 ave 755718 max 755718 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 755718
Ave neighs/atom = 377.859
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
23821.2442999683

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0