# 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 4.045259781181812*${_u_distance}
variable latticeconst_converted equal 4.045259781181812*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.04525978118181
Lattice spacing in x,y,z = 4.04526 4.04526 4.04526
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.4526 40.4526 40.4526)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000446081 secs

variable mass_converted equal 26.981538*${_u_mass}
variable mass_converted equal 26.981538*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_MendelevKramerBecker_2008_Al__MO_106969701023_005
pair_coeff    * * Al
mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 66197.1435825372    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66197.1435825372/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66197.1435825372/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66197.1435825372/(1*1*${_u_distance})
variable      V0_metal equal 66197.1435825372/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66197.1435825372*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66197.1435825372 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13491.095   -13491.095   -13642.628   -13642.628       293.15       293.15    66197.144    66197.144    2445.0458    2445.0458 
    1000   -13329.418   -13329.418   -13488.171   -13488.171      307.119      307.119    67479.958    67479.958    1258.2287    1258.2287 
Loop time of 44.2492 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.953 ns/day, 12.291 hours/ns, 22.599 timesteps/s
30.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.579     | 43.579     | 43.579     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24311    | 0.24311    | 0.24311    |   0.0 |  0.55
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.40493    | 0.40493    | 0.40493    |   0.0 |  0.92
Other   |            | 0.02243    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  560000 ave 560000 max 560000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560000
Ave neighs/atom = 140
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13329.418   -13329.418   -13488.171   -13488.171      307.119      307.119    67479.958    67479.958    1258.2287    1258.2287 
    2000   -13343.252   -13343.252   -13487.798   -13487.798    279.63355    279.63355    67447.518    67447.518    1539.6646    1539.6646 
Loop time of 45.6179 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.894 ns/day, 12.672 hours/ns, 21.921 timesteps/s
30.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.913     | 44.913     | 44.913     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13379    | 0.13379    | 0.13379    |   0.0 |  0.29
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.50885    | 0.50885    | 0.50885    |   0.0 |  1.12
Other   |            | 0.0619     |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  581974 ave 581974 max 581974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581974
Ave neighs/atom = 145.494
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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13343.252   -13343.252   -13487.798   -13487.798    279.63355    279.63355    67447.518    67447.518    1539.6646    1539.6646 
    3000   -13338.977   -13338.977   -13492.481   -13492.481    296.96238    296.96238    67576.175    67576.175   -326.31777   -326.31777 
Loop time of 47.6416 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.814 ns/day, 13.234 hours/ns, 20.990 timesteps/s
29.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.858     | 46.858     | 46.858     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20353    | 0.20353    | 0.20353    |   0.0 |  0.43
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.5084     | 0.5084     | 0.5084     |   0.0 |  1.07
Other   |            | 0.0719     |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  583430 ave 583430 max 583430 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 583430
Ave neighs/atom = 145.857
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13338.977   -13338.977   -13492.481   -13492.481    296.96238    296.96238    67576.175    67576.175   -326.31777   -326.31777 
    4000   -13338.865   -13338.865   -13487.486   -13487.486    287.51806    287.51806    67605.791    67605.791   -341.91523   -341.91523 
Loop time of 48.9217 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.766 ns/day, 13.589 hours/ns, 20.441 timesteps/s
28.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.14      | 48.14      | 48.14      |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26415    | 0.26415    | 0.26415    |   0.0 |  0.54
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.49576    | 0.49576    | 0.49576    |   0.0 |  1.01
Other   |            | 0.02196    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  581096 ave 581096 max 581096 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581096
Ave neighs/atom = 145.274
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13338.865   -13338.865   -13487.486   -13487.486    287.51806    287.51806    67605.791    67605.791   -341.91523   -341.91523 
    5000   -13340.926   -13340.926   -13491.677   -13491.677     291.6387     291.6387    67564.458    67564.458   -68.180199   -68.180199 
Loop time of 47.6056 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.815 ns/day, 13.224 hours/ns, 21.006 timesteps/s
29.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.892     | 46.892     | 46.892     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19402    | 0.19402    | 0.19402    |   0.0 |  0.41
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.43705    | 0.43705    | 0.43705    |   0.0 |  0.92
Other   |            | 0.08201    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  581014 ave 581014 max 581014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581014
Ave neighs/atom = 145.254
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 295.437721976731, Press = -482.61274838861
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13340.926   -13340.926   -13491.677   -13491.677     291.6387     291.6387    67564.458    67564.458   -68.180199   -68.180199 
    6000   -13336.549   -13336.549   -13489.807   -13489.807     296.4863     296.4863    67473.579    67473.579    1223.0992    1223.0992 
Loop time of 46.2896 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.867 ns/day, 12.858 hours/ns, 21.603 timesteps/s
30.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.432     | 45.432     | 45.432     |   0.0 | 98.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1037     | 0.1037     | 0.1037     |   0.0 |  0.22
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.67768    | 0.67768    | 0.67768    |   0.0 |  1.46
Other   |            | 0.07602    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  581420 ave 581420 max 581420 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581420
Ave neighs/atom = 145.355
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.710830154249, Press = -31.0887135203131
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13336.549   -13336.549   -13489.807   -13489.807     296.4863     296.4863    67473.579    67473.579    1223.0992    1223.0992 
    7000    -13341.56    -13341.56    -13492.31    -13492.31    291.63574    291.63574    67469.559    67469.559    1039.3605    1039.3605 
Loop time of 46.8596 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.844 ns/day, 13.017 hours/ns, 21.340 timesteps/s
29.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.102     | 46.102     | 46.102     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12366    | 0.12366    | 0.12366    |   0.0 |  0.26
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.6118     | 0.6118     | 0.6118     |   0.0 |  1.31
Other   |            | 0.022      |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  582340 ave 582340 max 582340 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 582340
Ave neighs/atom = 145.585
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.089725092649, Press = 2.94318969431774
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -13341.56    -13341.56    -13492.31    -13492.31    291.63574    291.63574    67469.559    67469.559    1039.3605    1039.3605 
    8000   -13337.223   -13337.223   -13489.717   -13489.717    295.00945    295.00945    67607.698    67607.698   -453.38666   -453.38666 
Loop time of 48.6975 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.774 ns/day, 13.527 hours/ns, 20.535 timesteps/s
28.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.808     | 47.808     | 47.808     |   0.0 | 98.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12386    | 0.12386    | 0.12386    |   0.0 |  0.25
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.72315    | 0.72315    | 0.72315    |   0.0 |  1.48
Other   |            | 0.04282    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  582258 ave 582258 max 582258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 582258
Ave neighs/atom = 145.565
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.077732840599, Press = 5.21293461703958
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13337.223   -13337.223   -13489.717   -13489.717    295.00945    295.00945    67607.698    67607.698   -453.38666   -453.38666 
    9000   -13340.835   -13340.835   -13491.576   -13491.576    291.61784    291.61784    67613.036    67613.036   -670.91994   -670.91994 
Loop time of 45.0001 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.920 ns/day, 12.500 hours/ns, 22.222 timesteps/s
30.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.423     | 44.423     | 44.423     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073481   | 0.073481   | 0.073481   |   0.0 |  0.16
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.48159    | 0.48159    | 0.48159    |   0.0 |  1.07
Other   |            | 0.02201    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  581418 ave 581418 max 581418 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581418
Ave neighs/atom = 145.355
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.278104048016, Press = -5.3336017110187
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13340.835   -13340.835   -13491.576   -13491.576    291.61784    291.61784    67613.036    67613.036   -670.91994   -670.91994 
   10000   -13336.991   -13336.991   -13488.514   -13488.514    293.13216    293.13216    67577.517    67577.517   -4.5952617   -4.5952617 
Loop time of 45.355 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.905 ns/day, 12.599 hours/ns, 22.048 timesteps/s
31.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.722     | 44.722     | 44.722     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23476    | 0.23476    | 0.23476    |   0.0 |  0.52
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.37541    | 0.37541    | 0.37541    |   0.0 |  0.83
Other   |            | 0.0223     |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  580868 ave 580868 max 580868 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 580868
Ave neighs/atom = 145.217
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.581129052269, Press = -10.42903353998
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13336.991   -13336.991   -13488.514   -13488.514    293.13216    293.13216    67577.517    67577.517   -4.5952617   -4.5952617 
   11000    -13345.06    -13345.06   -13495.353   -13495.353    290.75094    290.75094    67493.754    67493.754    519.81702    519.81702 
Loop time of 44.1319 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.958 ns/day, 12.259 hours/ns, 22.659 timesteps/s
31.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.514     | 43.514     | 43.514     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14415    | 0.14415    | 0.14415    |   0.0 |  0.33
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.43212    | 0.43212    | 0.43212    |   0.0 |  0.98
Other   |            | 0.04207    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8191 ave 8191 max 8191 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:  581744 ave 581744 max 581744 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581744
Ave neighs/atom = 145.436
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 = 293.325352061021, Press = -3.61260523261327
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -13345.06    -13345.06   -13495.353   -13495.353    290.75094    290.75094    67493.754    67493.754    519.81702    519.81702 
   12000   -13339.947   -13339.947   -13491.076   -13491.076    292.36906    292.36906    67552.686    67552.686    77.317631    77.317631 
Loop time of 43.3254 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.994 ns/day, 12.035 hours/ns, 23.081 timesteps/s
32.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.4       | 42.4       | 42.4       |   0.0 | 97.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24388    | 0.24388    | 0.24388    |   0.0 |  0.56
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.53895    | 0.53895    | 0.53895    |   0.0 |  1.24
Other   |            | 0.1423     |            |       |  0.33

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  582220 ave 582220 max 582220 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 582220
Ave neighs/atom = 145.555
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.214834278392, Press = -0.399471857002807
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13339.947   -13339.947   -13491.076   -13491.076    292.36906    292.36906    67552.686    67552.686    77.317631    77.317631 
   13000   -13336.543   -13336.543   -13488.535   -13488.535    294.03748    294.03748    67638.602    67638.602   -815.50512   -815.50512 
Loop time of 43.1646 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.002 ns/day, 11.990 hours/ns, 23.167 timesteps/s
32.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.368     | 42.368     | 42.368     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22475    | 0.22475    | 0.22475    |   0.0 |  0.52
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.5294     | 0.5294     | 0.5294     |   0.0 |  1.23
Other   |            | 0.04218    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  581672 ave 581672 max 581672 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581672
Ave neighs/atom = 145.418
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 = 293.177150959028, Press = -0.376525068345529
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13336.543   -13336.543   -13488.535   -13488.535    294.03748    294.03748    67638.602    67638.602   -815.50512   -815.50512 
   14000   -13343.756   -13343.756   -13493.554   -13493.554    289.79383    289.79383    67593.476    67593.476    -713.7485    -713.7485 
Loop time of 41.9893 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.058 ns/day, 11.664 hours/ns, 23.816 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    | 41.128     | 41.128     | 41.128     |   0.0 | 97.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1743     | 0.1743     | 0.1743     |   0.0 |  0.42
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.56452    | 0.56452    | 0.56452    |   0.0 |  1.34
Other   |            | 0.1228     |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  580860 ave 580860 max 580860 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 580860
Ave neighs/atom = 145.215
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.129178240951, Press = -3.89309465748627
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13343.756   -13343.756   -13493.554   -13493.554    289.79383    289.79383    67593.476    67593.476    -713.7485    -713.7485 
   15000   -13337.566   -13337.566   -13489.966   -13489.966    294.82709    294.82709    67526.128    67526.128    600.91361    600.91361 
Loop time of 37.121 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.328 ns/day, 10.311 hours/ns, 26.939 timesteps/s
37.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.463     | 36.463     | 36.463     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.133      | 0.133      | 0.133      |   0.0 |  0.36
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.44262    | 0.44262    | 0.44262    |   0.0 |  1.19
Other   |            | 0.08205    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  580750 ave 580750 max 580750 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 580750
Ave neighs/atom = 145.188
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.925551117315, Press = -4.53671187304696
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13337.566   -13337.566   -13489.966   -13489.966    294.82709    294.82709    67526.128    67526.128    600.91361    600.91361 
   16000   -13341.865   -13341.865   -13495.503   -13495.503    297.22332    297.22332    67454.315    67454.315    1070.3229    1070.3229 
Loop time of 44.1781 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.956 ns/day, 12.272 hours/ns, 22.636 timesteps/s
31.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.447     | 43.447     | 43.447     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084334   | 0.084334   | 0.084334   |   0.0 |  0.19
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.60392    | 0.60392    | 0.60392    |   0.0 |  1.37
Other   |            | 0.04247    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  582312 ave 582312 max 582312 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 582312
Ave neighs/atom = 145.578
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 = 292.972091681488, Press = -0.555135551246889
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13341.865   -13341.865   -13495.503   -13495.503    297.22332    297.22332    67454.315    67454.315    1070.3229    1070.3229 
   17000    -13336.93    -13336.93    -13488.38    -13488.38    292.98867    292.98867    67522.043    67522.043    709.80914    709.80914 
Loop time of 45.2609 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.909 ns/day, 12.572 hours/ns, 22.094 timesteps/s
31.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.558     | 44.558     | 44.558     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10435    | 0.10435    | 0.10435    |   0.0 |  0.23
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.55594    | 0.55594    | 0.55594    |   0.0 |  1.23
Other   |            | 0.0423     |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  582318 ave 582318 max 582318 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 582318
Ave neighs/atom = 145.579
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.111343870873, Press = 1.56239473524416
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -13336.93    -13336.93    -13488.38    -13488.38    292.98867    292.98867    67522.043    67522.043    709.80914    709.80914 
   18000   -13340.476   -13340.476   -13488.314   -13488.314    286.00418    286.00418    67606.321    67606.321   -436.74089   -436.74089 
Loop time of 43.6575 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.979 ns/day, 12.127 hours/ns, 22.906 timesteps/s
32.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.079     | 43.079     | 43.079     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15444    | 0.15444    | 0.15444    |   0.0 |  0.35
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.36159    | 0.36159    | 0.36159    |   0.0 |  0.83
Other   |            | 0.06226    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  582260 ave 582260 max 582260 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 582260
Ave neighs/atom = 145.565
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.189319138581, Press = 0.866281177619439
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13340.476   -13340.476   -13488.314   -13488.314    286.00418    286.00418    67606.321    67606.321   -436.74089   -436.74089 
   19000   -13341.089   -13341.089   -13492.358   -13492.358    292.63866    292.63866    67624.893    67624.893   -907.07106   -907.07106 
Loop time of 42.6363 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.026 ns/day, 11.843 hours/ns, 23.454 timesteps/s
32.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.948     | 41.948     | 41.948     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17411    | 0.17411    | 0.17411    |   0.0 |  0.41
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.47232    | 0.47232    | 0.47232    |   0.0 |  1.11
Other   |            | 0.04201    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  581168 ave 581168 max 581168 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581168
Ave neighs/atom = 145.292
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 = 293.274635551787, Press = -2.62990210672648
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13341.089   -13341.089   -13492.358   -13492.358    292.63866    292.63866    67624.893    67624.893   -907.07106   -907.07106 
   20000   -13334.503   -13334.503   -13487.615   -13487.615     296.2051     296.2051    67603.342    67603.342   -235.74612   -235.74612 
Loop time of 41.1135 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.101 ns/day, 11.420 hours/ns, 24.323 timesteps/s
34.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.625     | 40.625     | 40.625     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15399    | 0.15399    | 0.15399    |   0.0 |  0.37
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.29197    | 0.29197    | 0.29197    |   0.0 |  0.71
Other   |            | 0.04237    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  580408 ave 580408 max 580408 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 580408
Ave neighs/atom = 145.102
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.291657465032, Press = -3.03219524940013
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13334.503   -13334.503   -13487.615   -13487.615     296.2051     296.2051    67603.342    67603.342   -235.74612   -235.74612 
   21000   -13340.828   -13340.828    -13492.01    -13492.01    292.47108    292.47108    67535.137    67535.137    193.46868    193.46868 
Loop time of 41.3396 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.090 ns/day, 11.483 hours/ns, 24.190 timesteps/s
33.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.731     | 40.731     | 40.731     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15443    | 0.15443    | 0.15443    |   0.0 |  0.37
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.39205    | 0.39205    | 0.39205    |   0.0 |  0.95
Other   |            | 0.06228    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  581302 ave 581302 max 581302 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581302
Ave neighs/atom = 145.326
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.339221633606, Press = -3.0187117186484
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13340.828   -13340.828    -13492.01    -13492.01    292.47108    292.47108    67535.137    67535.137    193.46868    193.46868 
   22000   -13338.095   -13338.095   -13491.566   -13491.566    296.89843    296.89843    67517.509    67517.509    587.79995    587.79995 
Loop time of 36.7919 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.348 ns/day, 10.220 hours/ns, 27.180 timesteps/s
37.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.213     | 36.213     | 36.213     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094363   | 0.094363   | 0.094363   |   0.0 |  0.26
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.46202    | 0.46202    | 0.46202    |   0.0 |  1.26
Other   |            | 0.02227    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8194 ave 8194 max 8194 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:  581610 ave 581610 max 581610 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581610
Ave neighs/atom = 145.403
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.310609120846, Press = -2.60019182888022
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13338.095   -13338.095   -13491.566   -13491.566    296.89843    296.89843    67517.509    67517.509    587.79995    587.79995 
   23000   -13339.116   -13339.116   -13490.182   -13490.182    292.24772    292.24772    67510.716    67510.716    708.59859    708.59859 
Loop time of 34.367 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.514 ns/day, 9.546 hours/ns, 29.098 timesteps/s
40.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.649     | 33.649     | 33.649     |   0.0 | 97.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1342     | 0.1342     | 0.1342     |   0.0 |  0.39
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.51116    | 0.51116    | 0.51116    |   0.0 |  1.49
Other   |            | 0.07238    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  581756 ave 581756 max 581756 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581756
Ave neighs/atom = 145.439
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.309098239753, Press = -1.39154873215373
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13339.116   -13339.116   -13490.182   -13490.182    292.24772    292.24772    67510.716    67510.716    708.59859    708.59859 
   24000   -13342.314   -13342.314   -13493.205   -13493.205    291.90822    291.90822    67496.225    67496.225      696.819      696.819 
Loop time of 34.5876 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.498 ns/day, 9.608 hours/ns, 28.912 timesteps/s
40.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.988     | 33.988     | 33.988     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14168    | 0.14168    | 0.14168    |   0.0 |  0.41
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.41564    | 0.41564    | 0.41564    |   0.0 |  1.20
Other   |            | 0.04231    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  582066 ave 582066 max 582066 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 582066
Ave neighs/atom = 145.517
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
67562.3565363974

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0