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

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

# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 4.056164935231209*${_u_distance}
variable latticeconst_converted equal 4.056164935231209*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.05616493523121
Lattice spacing in x,y,z = 4.05616 4.05616 4.05616
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.5616 40.5616 40.5616)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000504017 secs

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

# specify which KIM Model to use
pair_style    kim EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Au__MO_017524376569_001
pair_coeff    * * Au
mass          1 ${mass_converted}
mass          1 196.96655

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 66733.9480627777    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66733.9480627777/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66733.9480627777/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66733.9480627777/(1*1*${_u_distance})
variable      V0_metal equal 66733.9480627777/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66733.9480627777*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66733.9480627777 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 = 7.6001
  ghost atom cutoff = 7.6001
  binsize = 3.80005, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6001
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -15038.669   -15038.669    -15200.54    -15200.54       313.15       313.15    66733.948    66733.948    2590.8567    2590.8567 
    1000   -14852.015   -14852.015   -15020.372   -15020.372    325.69803    325.69803    68186.789    68186.789    -147.1989    -147.1989 
Loop time of 51.3543 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.682 ns/day, 14.265 hours/ns, 19.473 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.043     | 51.043     | 51.043     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058108   | 0.058108   | 0.058108   |   0.0 |  0.11
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.23393    | 0.23393    | 0.23393    |   0.0 |  0.46
Other   |            | 0.01946    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  536000 ave 536000 max 536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -14852.015   -14852.015   -15020.372   -15020.372    325.69803    325.69803    68186.789    68186.789    -147.1989    -147.1989 
    2000   -14870.026   -14870.026   -15032.563   -15032.563    314.43959    314.43959    68083.001    68083.001    149.86988    149.86988 
Loop time of 53.825 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.605 ns/day, 14.951 hours/ns, 18.579 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.446     | 53.446     | 53.446     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088633   | 0.088633   | 0.088633   |   0.0 |  0.16
Output  | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 |   0.0 |  0.00
Modify  | 0.25049    | 0.25049    | 0.25049    |   0.0 |  0.47
Other   |            | 0.03934    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  416470 ave 416470 max 416470 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 416470
Ave neighs/atom = 104.118
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -14870.026   -14870.026   -15032.563   -15032.563    314.43959    314.43959    68083.001    68083.001    149.86988    149.86988 
    3000   -14873.431   -14873.431   -15033.496   -15033.496    309.65633    309.65633    68135.343    68135.343   -1346.8114   -1346.8114 
Loop time of 53.9321 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.602 ns/day, 14.981 hours/ns, 18.542 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.572     | 53.572     | 53.572     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03795    | 0.03795    | 0.03795    |   0.0 |  0.07
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.28238    | 0.28238    | 0.28238    |   0.0 |  0.52
Other   |            | 0.03928    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  417184 ave 417184 max 417184 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 417184
Ave neighs/atom = 104.296
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -14873.431   -14873.431   -15033.496   -15033.496    309.65633    309.65633    68135.343    68135.343   -1346.8114   -1346.8114 
    4000   -14867.897   -14867.897   -15032.882   -15032.882     319.1733     319.1733    68024.227    68024.227    1599.4196    1599.4196 
Loop time of 53.9601 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.601 ns/day, 14.989 hours/ns, 18.532 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.51      | 53.51      | 53.51      |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077947   | 0.077947   | 0.077947   |   0.0 |  0.14
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.2725     | 0.2725     | 0.2725     |   0.0 |  0.50
Other   |            | 0.09941    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  415962 ave 415962 max 415962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 415962
Ave neighs/atom = 103.99
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -14867.897   -14867.897   -15032.882   -15032.882     319.1733     319.1733    68024.227    68024.227    1599.4196    1599.4196 
    5000   -14869.027   -14869.027   -15031.384   -15031.384    314.09083    314.09083    68106.663    68106.663   -112.70126   -112.70126 
Loop time of 54.3802 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.589 ns/day, 15.106 hours/ns, 18.389 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.93      | 53.93      | 53.93      |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038083   | 0.038083   | 0.038083   |   0.0 |  0.07
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.39255    | 0.39255    | 0.39255    |   0.0 |  0.72
Other   |            | 0.01962    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  418524 ave 418524 max 418524 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 418524
Ave neighs/atom = 104.631
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.157396497256, Press = 276.096327585604
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -14869.027   -14869.027   -15031.384   -15031.384    314.09083    314.09083    68106.663    68106.663   -112.70126   -112.70126 
    6000   -14874.614   -14874.614   -15034.087   -15034.087    308.51064    308.51064     68103.34     68103.34   -575.82713   -575.82713 
Loop time of 54.0662 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.598 ns/day, 15.018 hours/ns, 18.496 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.618     | 53.618     | 53.618     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071089   | 0.071089   | 0.071089   |   0.0 |  0.13
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.35749    | 0.35749    | 0.35749    |   0.0 |  0.66
Other   |            | 0.01957    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  416564 ave 416564 max 416564 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 416564
Ave neighs/atom = 104.141
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.768328871497, Press = 23.7346859085208
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -14874.614   -14874.614   -15034.087   -15034.087    308.51064    308.51064     68103.34     68103.34   -575.82713   -575.82713 
    7000    -14868.26    -14868.26   -15029.145   -15029.145    311.24271    311.24271    68091.647    68091.647    478.00938    478.00938 
Loop time of 53.5947 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.612 ns/day, 14.887 hours/ns, 18.659 timesteps/s
50.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.259     | 53.259     | 53.259     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038411   | 0.038411   | 0.038411   |   0.0 |  0.07
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.25765    | 0.25765    | 0.25765    |   0.0 |  0.48
Other   |            | 0.03938    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  416560 ave 416560 max 416560 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 416560
Ave neighs/atom = 104.14
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.05639144777, Press = -3.27733561711501
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -14868.26    -14868.26   -15029.145   -15029.145    311.24271    311.24271    68091.647    68091.647    478.00938    478.00938 
    8000    -14874.12    -14874.12   -15034.198   -15034.198    309.68067    309.68067    68024.106    68024.106    1206.5426    1206.5426 
Loop time of 46.5343 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.857 ns/day, 12.926 hours/ns, 21.490 timesteps/s
58.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.168     | 46.168     | 46.168     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087042   | 0.087042   | 0.087042   |   0.0 |  0.19
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.20015    | 0.20015    | 0.20015    |   0.0 |  0.43
Other   |            | 0.07933    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  417152 ave 417152 max 417152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 417152
Ave neighs/atom = 104.288
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.148589177537, Press = 8.33257303629035
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    -14874.12    -14874.12   -15034.198   -15034.198    309.68067    309.68067    68024.106    68024.106    1206.5426    1206.5426 
    9000   -14863.664   -14863.664   -15028.153   -15028.153    318.21452    318.21452    68083.566    68083.566    997.63729    997.63729 
Loop time of 45.7368 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.889 ns/day, 12.705 hours/ns, 21.864 timesteps/s
59.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.359     | 45.359     | 45.359     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098355   | 0.098355   | 0.098355   |   0.0 |  0.22
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.259      | 0.259      | 0.259      |   0.0 |  0.57
Other   |            | 0.02001    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  418312 ave 418312 max 418312 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 418312
Ave neighs/atom = 104.578
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.045552389117, Press = -1.95402478269307
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -14863.664   -14863.664   -15028.153   -15028.153    318.21452    318.21452    68083.566    68083.566    997.63729    997.63729 
   10000   -14871.858   -14871.858   -15033.151   -15033.151    312.03293    312.03293    68084.571    68084.571     54.91239     54.91239 
Loop time of 47.6475 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.813 ns/day, 13.235 hours/ns, 20.987 timesteps/s
56.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.271     | 47.271     | 47.271     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057925   | 0.057925   | 0.057925   |   0.0 |  0.12
Output  | 4.22e-05   | 4.22e-05   | 4.22e-05   |   0.0 |  0.00
Modify  | 0.25888    | 0.25888    | 0.25888    |   0.0 |  0.54
Other   |            | 0.05929    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  417670 ave 417670 max 417670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 417670
Ave neighs/atom = 104.418
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.962389028564, Press = 7.29073260841984
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -14871.858   -14871.858   -15033.151   -15033.151    312.03293    312.03293    68084.571    68084.571     54.91239     54.91239 
   11000   -14869.104   -14869.104    -15033.57    -15033.57    318.17058    318.17058    68074.026    68074.026    237.73097    237.73097 
Loop time of 51.5783 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.675 ns/day, 14.327 hours/ns, 19.388 timesteps/s
52.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.219     | 51.219     | 51.219     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038306   | 0.038306   | 0.038306   |   0.0 |  0.07
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.30144    | 0.30144    | 0.30144    |   0.0 |  0.58
Other   |            | 0.01944    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  417150 ave 417150 max 417150 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 417150
Ave neighs/atom = 104.287
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.009607553619, Press = -1.18033397731812
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -14869.104   -14869.104    -15033.57    -15033.57    318.17058    318.17058    68074.026    68074.026    237.73097    237.73097 
   12000   -14872.806   -14872.806   -15033.375   -15033.375    310.63124    310.63124    68079.256    68079.256    117.15136    117.15136 
Loop time of 48.998 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.763 ns/day, 13.611 hours/ns, 20.409 timesteps/s
55.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.523     | 48.523     | 48.523     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038013   | 0.038013   | 0.038013   |   0.0 |  0.08
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.35781    | 0.35781    | 0.35781    |   0.0 |  0.73
Other   |            | 0.0792     |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  417276 ave 417276 max 417276 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 417276
Ave neighs/atom = 104.319
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.990271410594, Press = 5.55851504314561
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -14872.806   -14872.806   -15033.375   -15033.375    310.63124    310.63124    68079.256    68079.256    117.15136    117.15136 
   13000   -14874.022   -14874.022   -15036.204   -15036.204    313.75214    313.75214    68165.409    68165.409   -2527.0963   -2527.0963 
Loop time of 49.1452 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.758 ns/day, 13.651 hours/ns, 20.348 timesteps/s
55.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.659     | 48.659     | 48.659     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14831    | 0.14831    | 0.14831    |   0.0 |  0.30
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.2788     | 0.2788     | 0.2788     |   0.0 |  0.57
Other   |            | 0.05942    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  417620 ave 417620 max 417620 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 417620
Ave neighs/atom = 104.405
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 = 312.82331843191, Press = -4.07770272475005
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -14874.022   -14874.022   -15036.204   -15036.204    313.75214    313.75214    68165.409    68165.409   -2527.0963   -2527.0963 
   14000   -14869.686   -14869.686   -15030.344   -15030.344    310.80392    310.80392     68047.73     68047.73    1438.2732    1438.2732 
Loop time of 49.4171 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.748 ns/day, 13.727 hours/ns, 20.236 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    | 49.023     | 49.023     | 49.023     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07804    | 0.07804    | 0.07804    |   0.0 |  0.16
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.27701    | 0.27701    | 0.27701    |   0.0 |  0.56
Other   |            | 0.03921    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  415100 ave 415100 max 415100 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 415100
Ave neighs/atom = 103.775
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.000452240329, Press = 3.20869385739135
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -14869.686   -14869.686   -15030.344   -15030.344    310.80392    310.80392     68047.73     68047.73    1438.2732    1438.2732 
   15000   -14867.606   -14867.606   -15032.585   -15032.585    319.16212    319.16212    68089.337    68089.337    16.824677    16.824677 
Loop time of 45.5566 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.897 ns/day, 12.655 hours/ns, 21.951 timesteps/s
59.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.144     | 45.144     | 45.144     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074929   | 0.074929   | 0.074929   |   0.0 |  0.16
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.29833    | 0.29833    | 0.29833    |   0.0 |  0.65
Other   |            | 0.03931    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  417976 ave 417976 max 417976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 417976
Ave neighs/atom = 104.494
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.004269702568, Press = 4.29896377606658
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -14867.606   -14867.606   -15032.585   -15032.585    319.16212    319.16212    68089.337    68089.337    16.824677    16.824677 
   16000   -14868.211   -14868.211   -15030.311   -15030.311    313.59438    313.59438    68136.066    68136.066   -838.47782   -838.47782 
Loop time of 48.6643 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.775 ns/day, 13.518 hours/ns, 20.549 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    | 48.289     | 48.289     | 48.289     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077933   | 0.077933   | 0.077933   |   0.0 |  0.16
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.27786    | 0.27786    | 0.27786    |   0.0 |  0.57
Other   |            | 0.0192     |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  417140 ave 417140 max 417140 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 417140
Ave neighs/atom = 104.285
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.164231105174, Press = 0.299954427240458
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -14868.211   -14868.211   -15030.311   -15030.311    313.59438    313.59438    68136.066    68136.066   -838.47782   -838.47782 
   17000   -14867.326   -14867.326   -15029.396   -15029.396    313.53499    313.53499    68116.384    68116.384   -91.759214   -91.759214 
Loop time of 43.4857 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.987 ns/day, 12.079 hours/ns, 22.996 timesteps/s
62.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.109     | 43.109     | 43.109     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038301   | 0.038301   | 0.038301   |   0.0 |  0.09
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.29868    | 0.29868    | 0.29868    |   0.0 |  0.69
Other   |            | 0.03936    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  416422 ave 416422 max 416422 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 416422
Ave neighs/atom = 104.106
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.023276602688, Press = 2.74510617238086
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -14867.326   -14867.326   -15029.396   -15029.396    313.53499    313.53499    68116.384    68116.384   -91.759214   -91.759214 
   18000    -14871.42    -14871.42   -15031.048   -15031.048    308.81067    308.81067    68200.564    68200.564   -2484.1407   -2484.1407 
Loop time of 48.8143 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.770 ns/day, 13.560 hours/ns, 20.486 timesteps/s
55.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.526     | 48.526     | 48.526     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058135   | 0.058135   | 0.058135   |   0.0 |  0.12
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.21128    | 0.21128    | 0.21128    |   0.0 |  0.43
Other   |            | 0.01933    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  416704 ave 416704 max 416704 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 416704
Ave neighs/atom = 104.176
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.986866857039, Press = -1.26517711140765
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000    -14871.42    -14871.42   -15031.048   -15031.048    308.81067    308.81067    68200.564    68200.564   -2484.1407   -2484.1407 
   19000   -14867.529   -14867.529   -15032.858   -15032.858    319.84024    319.84024    68017.849    68017.849    1712.1772    1712.1772 
Loop time of 46.6936 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.850 ns/day, 12.970 hours/ns, 21.416 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    | 46.379     | 46.379     | 46.379     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037914   | 0.037914   | 0.037914   |   0.0 |  0.08
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.21753    | 0.21753    | 0.21753    |   0.0 |  0.47
Other   |            | 0.05934    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  415156 ave 415156 max 415156 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 415156
Ave neighs/atom = 103.789
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.044666192236, Press = -0.44735979138209
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -14867.529   -14867.529   -15032.858   -15032.858    319.84024    319.84024    68017.849    68017.849    1712.1772    1712.1772 
   20000   -14866.878   -14866.878   -15030.288   -15030.288    316.12645    316.12645    68141.254    68141.254   -839.15061   -839.15061 
Loop time of 45.3326 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.906 ns/day, 12.592 hours/ns, 22.059 timesteps/s
59.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.036     | 45.036     | 45.036     |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058166   | 0.058166   | 0.058166   |   0.0 |  0.13
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.21911    | 0.21911    | 0.21911    |   0.0 |  0.48
Other   |            | 0.01938    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  418766 ave 418766 max 418766 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 418766
Ave neighs/atom = 104.692
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.078336306489, Press = 1.17667029072572
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -14866.878   -14866.878   -15030.288   -15030.288    316.12645    316.12645    68141.254    68141.254   -839.15061   -839.15061 
   21000   -14872.202   -14872.202   -15033.532   -15033.532    312.10495    312.10495    68063.354    68063.354    470.44967    470.44967 
Loop time of 40.5403 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.131 ns/day, 11.261 hours/ns, 24.667 timesteps/s
67.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.32      | 40.32      | 40.32      |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038938   | 0.038938   | 0.038938   |   0.0 |  0.10
Output  | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 |   0.0 |  0.00
Modify  | 0.15978    | 0.15978    | 0.15978    |   0.0 |  0.39
Other   |            | 0.02182    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  416120 ave 416120 max 416120 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 416120
Ave neighs/atom = 104.03
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.112046523104, Press = 1.15073293611561
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -14872.202   -14872.202   -15033.532   -15033.532    312.10495    312.10495    68063.354    68063.354    470.44967    470.44967 
   22000   -14869.178   -14869.178   -15033.457   -15033.457    317.81004    317.81004    68095.823    68095.823   -277.93672   -277.93672 
Loop time of 40.0092 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.160 ns/day, 11.114 hours/ns, 24.994 timesteps/s
67.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.763     | 39.763     | 39.763     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03831    | 0.03831    | 0.03831    |   0.0 |  0.10
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.18892    | 0.18892    | 0.18892    |   0.0 |  0.47
Other   |            | 0.01933    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  417674 ave 417674 max 417674 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 417674
Ave neighs/atom = 104.418
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.122638445487, Press = -0.314776578704791
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -14869.178   -14869.178   -15033.457   -15033.457    317.81004    317.81004    68095.823    68095.823   -277.93672   -277.93672 
   23000   -14868.351   -14868.351   -15029.757   -15029.757    312.25022    312.25022    68123.529    68123.529   -379.79532   -379.79532 
Loop time of 37.7592 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.288 ns/day, 10.489 hours/ns, 26.484 timesteps/s
72.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.491     | 37.491     | 37.491     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058482   | 0.058482   | 0.058482   |   0.0 |  0.15
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.1904     | 0.1904     | 0.1904     |   0.0 |  0.50
Other   |            | 0.01938    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  416682 ave 416682 max 416682 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 416682
Ave neighs/atom = 104.171
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.179896140552, Press = 0.67713057596754
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -14868.351   -14868.351   -15029.757   -15029.757    312.25022    312.25022    68123.529    68123.529   -379.79532   -379.79532 
   24000   -14875.458   -14875.458   -15033.518   -15033.518    305.77649    305.77649    68149.312    68149.312    -1679.887    -1679.887 
Loop time of 39.2209 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.203 ns/day, 10.895 hours/ns, 25.497 timesteps/s
69.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.845     | 38.845     | 38.845     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078693   | 0.078693   | 0.078693   |   0.0 |  0.20
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.23309    | 0.23309    | 0.23309    |   0.0 |  0.59
Other   |            | 0.06416    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  416456 ave 416456 max 416456 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 416456
Ave neighs/atom = 104.114
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.114846267968, Press = 0.794420928166116
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -14875.458   -14875.458   -15033.518   -15033.518    305.77649    305.77649    68149.312    68149.312    -1679.887    -1679.887 
   25000    -14868.78    -14868.78   -15031.053   -15031.053    313.92741    313.92741    68105.441    68105.441   -194.03555   -194.03555 
Loop time of 46.9233 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.841 ns/day, 13.034 hours/ns, 21.311 timesteps/s
58.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.544     | 46.544     | 46.544     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078894   | 0.078894   | 0.078894   |   0.0 |  0.17
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.28047    | 0.28047    | 0.28047    |   0.0 |  0.60
Other   |            | 0.01966    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  415746 ave 415746 max 415746 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 415746
Ave neighs/atom = 103.936
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.112972749501, Press = 0.762400394129245
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000    -14868.78    -14868.78   -15031.053   -15031.053    313.92741    313.92741    68105.441    68105.441   -194.03555   -194.03555 
   26000   -14867.607   -14867.607    -15031.27    -15031.27    316.61566    316.61566    68154.734    68154.734    -1435.603    -1435.603 
Loop time of 40.5458 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.131 ns/day, 11.263 hours/ns, 24.663 timesteps/s
67.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.268     | 40.268     | 40.268     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058765   | 0.058765   | 0.058765   |   0.0 |  0.14
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.19968    | 0.19968    | 0.19968    |   0.0 |  0.49
Other   |            | 0.01952    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  416922 ave 416922 max 416922 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 416922
Ave neighs/atom = 104.231
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.989564510865, Press = -1.34261064171189
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -14867.607   -14867.607    -15031.27    -15031.27    316.61566    316.61566    68154.734    68154.734    -1435.603    -1435.603 
   27000   -14875.967   -14875.967   -15034.528   -15034.528    306.74678    306.74678    68000.782    68000.782    1876.8862    1876.8862 
Loop time of 42.8715 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.015 ns/day, 11.909 hours/ns, 23.326 timesteps/s
64.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.51      | 42.51      | 42.51      |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059131   | 0.059131   | 0.059131   |   0.0 |  0.14
Output  | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 |   0.0 |  0.00
Modify  | 0.28147    | 0.28147    | 0.28147    |   0.0 |  0.66
Other   |            | 0.02048    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  416028 ave 416028 max 416028 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 416028
Ave neighs/atom = 104.007
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.011156152402, Press = -0.280875503827986
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -14875.967   -14875.967   -15034.528   -15034.528    306.74678    306.74678    68000.782    68000.782    1876.8862    1876.8862 
   28000   -14874.464   -14874.464    -15033.22    -15033.22    307.12588    307.12588    68108.561    68108.561   -520.82496   -520.82496 
Loop time of 42.7821 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.020 ns/day, 11.884 hours/ns, 23.374 timesteps/s
64.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.461     | 42.461     | 42.461     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05909    | 0.05909    | 0.05909    |   0.0 |  0.14
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.24259    | 0.24259    | 0.24259    |   0.0 |  0.57
Other   |            | 0.01976    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  418670 ave 418670 max 418670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 418670
Ave neighs/atom = 104.668
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.986418206305, Press = 1.85243736176634
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -14874.464   -14874.464    -15033.22    -15033.22    307.12588    307.12588    68108.561    68108.561   -520.82496   -520.82496 
   29000   -14870.015   -14870.015   -15032.372   -15032.372    314.09223    314.09223    68118.408    68118.408   -629.52832   -629.52832 
Loop time of 43.8344 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.971 ns/day, 12.176 hours/ns, 22.813 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    | 43.381     | 43.381     | 43.381     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073026   | 0.073026   | 0.073026   |   0.0 |  0.17
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.3411     | 0.3411     | 0.3411     |   0.0 |  0.78
Other   |            | 0.0395     |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  416544 ave 416544 max 416544 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 416544
Ave neighs/atom = 104.136
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.967797047859, Press = -0.495224671850851
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -14870.015   -14870.015   -15032.372   -15032.372    314.09223    314.09223    68118.408    68118.408   -629.52832   -629.52832 
   30000   -14862.708   -14862.708   -15025.443   -15025.443    314.82106    314.82106    68081.564    68081.564    1520.4299    1520.4299 
Loop time of 43.6177 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.981 ns/day, 12.116 hours/ns, 22.926 timesteps/s
63.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.297     | 43.297     | 43.297     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039184   | 0.039184   | 0.039184   |   0.0 |  0.09
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.26177    | 0.26177    | 0.26177    |   0.0 |  0.60
Other   |            | 0.01975    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  416658 ave 416658 max 416658 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 416658
Ave neighs/atom = 104.165
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 = 313.015716003837, Press = 1.33310617716146
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -14862.708   -14862.708   -15025.443   -15025.443    314.82106    314.82106    68081.564    68081.564    1520.4299    1520.4299 
   31000   -14868.137   -14868.137   -15030.654   -15030.654    314.40002    314.40002    68079.663    68079.663    583.03853    583.03853 
Loop time of 44.5286 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.940 ns/day, 12.369 hours/ns, 22.457 timesteps/s
62.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.145     | 44.145     | 44.145     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079807   | 0.079807   | 0.079807   |   0.0 |  0.18
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.28387    | 0.28387    | 0.28387    |   0.0 |  0.64
Other   |            | 0.01983    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  417908 ave 417908 max 417908 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 417908
Ave neighs/atom = 104.477
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.046501700527, Press = 0.938698935314905
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -14868.137   -14868.137   -15030.654   -15030.654    314.40002    314.40002    68079.663    68079.663    583.03853    583.03853 
   32000   -14868.374   -14868.374   -15029.615   -15029.615    311.93053    311.93053    68128.119    68128.119   -380.37788   -380.37788 
Loop time of 46.6664 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.851 ns/day, 12.963 hours/ns, 21.429 timesteps/s
59.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.356     | 46.356     | 46.356     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038837   | 0.038837   | 0.038837   |   0.0 |  0.08
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.2316     | 0.2316     | 0.2316     |   0.0 |  0.50
Other   |            | 0.03971    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  417746 ave 417746 max 417746 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 417746
Ave neighs/atom = 104.436
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.083959654346, Press = -0.434840305679469
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -14868.374   -14868.374   -15029.615   -15029.615    311.93053    311.93053    68128.119    68128.119   -380.37788   -380.37788 
   33000   -14870.809   -14870.809   -15032.217   -15032.217    312.25434    312.25434    68110.049    68110.049   -369.82139   -369.82139 
Loop time of 37.562 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.300 ns/day, 10.434 hours/ns, 26.623 timesteps/s
73.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.242     | 37.242     | 37.242     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078953   | 0.078953   | 0.078953   |   0.0 |  0.21
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.22127    | 0.22127    | 0.22127    |   0.0 |  0.59
Other   |            | 0.0197     |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  416072 ave 416072 max 416072 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 416072
Ave neighs/atom = 104.018
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.051923538431, Press = 0.311616710328363
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -14870.809   -14870.809   -15032.217   -15032.217    312.25434    312.25434    68110.049    68110.049   -369.82139   -369.82139 
   34000   -14871.125   -14871.125   -15031.999   -15031.999    311.22098    311.22098    68136.614    68136.614   -996.47237   -996.47237 
Loop time of 44.3838 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.947 ns/day, 12.329 hours/ns, 22.531 timesteps/s
62.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.995     | 43.995     | 43.995     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13895    | 0.13895    | 0.13895    |   0.0 |  0.31
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.23081    | 0.23081    | 0.23081    |   0.0 |  0.52
Other   |            | 0.01943    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  416528 ave 416528 max 416528 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 416528
Ave neighs/atom = 104.132
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.06089674266, Press = -1.09481762902878
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -14871.125   -14871.125   -15031.999   -15031.999    311.22098    311.22098    68136.614    68136.614   -996.47237   -996.47237 
   35000   -14869.736   -14869.736   -15032.281   -15032.281    314.45499    314.45499    68059.624    68059.624     824.9225     824.9225 
Loop time of 55.0527 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.569 ns/day, 15.292 hours/ns, 18.164 timesteps/s
50.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.611     | 54.611     | 54.611     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06921    | 0.06921    | 0.06921    |   0.0 |  0.13
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.33325    | 0.33325    | 0.33325    |   0.0 |  0.61
Other   |            | 0.03973    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  416362 ave 416362 max 416362 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 416362
Ave neighs/atom = 104.091
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.028823418013, Press = 1.23619778515706
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -14869.736   -14869.736   -15032.281   -15032.281    314.45499    314.45499    68059.624    68059.624     824.9225     824.9225 
   36000   -14869.063   -14869.063   -15030.586   -15030.586    312.47549    312.47549    68172.095    68172.095   -1751.1147   -1751.1147 
Loop time of 53.063 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.628 ns/day, 14.740 hours/ns, 18.846 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    | 52.651     | 52.651     | 52.651     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07905    | 0.07905    | 0.07905    |   0.0 |  0.15
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.31179    | 0.31179    | 0.31179    |   0.0 |  0.59
Other   |            | 0.02147    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  417852 ave 417852 max 417852 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 417852
Ave neighs/atom = 104.463
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.003993038524, Press = 0.822884780882247
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -14869.063   -14869.063   -15030.586   -15030.586    312.47549    312.47549    68172.095    68172.095   -1751.1147   -1751.1147 
   37000   -14870.168   -14870.168   -15029.924   -15029.924    309.06008    309.06008    68094.987    68094.987    295.40573    295.40573 
Loop time of 44.5776 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.938 ns/day, 12.383 hours/ns, 22.433 timesteps/s
61.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.208     | 44.208     | 44.208     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089358   | 0.089358   | 0.089358   |   0.0 |  0.20
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.241      | 0.241      | 0.241      |   0.0 |  0.54
Other   |            | 0.03949    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  415372 ave 415372 max 415372 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 415372
Ave neighs/atom = 103.843
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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
68095.98911816

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0