# 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 3.884858903288844*${_u_distance}
variable latticeconst_converted equal 3.884858903288844*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.88485890328884
Lattice spacing in x,y,z = 3.88486 3.88486 3.88486
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (38.8486 38.8486 38.8486)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000485897 secs

variable mass_converted equal 106.42*${_u_mass}
variable mass_converted equal 106.42*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_ZhouZimmermanWong_2008_PdH__MO_114797992931_000
pair_coeff    * * Pd
mass          1 ${mass_converted}
mass          1 106.42

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 58630.7905438033    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 58630.7905438033/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 58630.7905438033/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 58630.7905438033/(1*1*${_u_distance})
variable      V0_metal equal 58630.7905438033/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 58630.7905438033*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 58630.7905438033 Angstroms^3

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

variable temp_converted equal 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 333.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.35
  ghost atom cutoff = 7.35
  binsize = 3.675, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.35
      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   -15469.464   -15469.464   -15641.673   -15641.673       333.15       333.15    58630.791    58630.791    3137.2571    3137.2571 
    1000   -15274.197   -15274.197   -15452.593   -15452.593    345.12003    345.12003    59336.383    59336.383    2181.1942    2181.1942 
Loop time of 18.1222 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.768 ns/day, 5.034 hours/ns, 55.181 timesteps/s
43.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.737     | 17.737     | 17.737     |   0.0 | 97.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064205   | 0.064205   | 0.064205   |   0.0 |  0.35
Output  | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 |   0.0 |  0.00
Modify  | 0.30103    | 0.30103    | 0.30103    |   0.0 |  1.66
Other   |            | 0.0196     |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  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   -15274.197   -15274.197   -15452.593   -15452.593    345.12003    345.12003    59336.383    59336.383    2181.1942    2181.1942 
    2000   -15295.262   -15295.262   -15461.789   -15461.789    322.15699    322.15699    59364.729    59364.729   -32.201002   -32.201002 
Loop time of 20.5229 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.210 ns/day, 5.701 hours/ns, 48.726 timesteps/s
43.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.02      | 20.02      | 20.02      |   0.0 | 97.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039848   | 0.039848   | 0.039848   |   0.0 |  0.19
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.42327    | 0.42327    | 0.42327    |   0.0 |  2.06
Other   |            | 0.0401     |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  467444 ave 467444 max 467444 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 467444
Ave neighs/atom = 116.861
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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   -15295.262   -15295.262   -15461.789   -15461.789    322.15699    322.15699    59364.729    59364.729   -32.201002   -32.201002 
    3000    -15289.69    -15289.69   -15460.488   -15460.488    330.42079    330.42079    59428.321    59428.321   -1969.1776   -1969.1776 
Loop time of 21.4677 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.025 ns/day, 5.963 hours/ns, 46.582 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.925     | 20.925     | 20.925     |   0.0 | 97.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039871   | 0.039871   | 0.039871   |   0.0 |  0.19
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.44289    | 0.44289    | 0.44289    |   0.0 |  2.06
Other   |            | 0.05994    |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  467754 ave 467754 max 467754 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 467754
Ave neighs/atom = 116.939
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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    -15289.69    -15289.69   -15460.488   -15460.488    330.42079    330.42079    59428.321    59428.321   -1969.1776   -1969.1776 
    4000   -15287.844   -15287.844   -15461.636   -15461.636    336.21129    336.21129    59390.576    59390.576   -756.95206   -756.95206 
Loop time of 21.5891 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.002 ns/day, 5.997 hours/ns, 46.320 timesteps/s
41.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.032     | 21.032     | 21.032     |   0.0 | 97.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099927   | 0.099927   | 0.099927   |   0.0 |  0.46
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.39712    | 0.39712    | 0.39712    |   0.0 |  1.84
Other   |            | 0.05972    |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  465988 ave 465988 max 465988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 465988
Ave neighs/atom = 116.497
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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   -15287.844   -15287.844   -15461.636   -15461.636    336.21129    336.21129    59390.576    59390.576   -756.95206   -756.95206 
    5000   -15290.097   -15290.097   -15462.298   -15462.298    333.13498    333.13498    59365.521    59365.521   -20.158653   -20.158653 
Loop time of 20.7182 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.170 ns/day, 5.755 hours/ns, 48.267 timesteps/s
43.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.17      | 20.17      | 20.17      |   0.0 | 97.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10005    | 0.10005    | 0.10005    |   0.0 |  0.48
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.40798    | 0.40798    | 0.40798    |   0.0 |  1.97
Other   |            | 0.04041    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  466750 ave 466750 max 466750 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 466750
Ave neighs/atom = 116.688
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 334.435101550621, Press = -11.6743949119373
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   -15290.097   -15290.097   -15462.298   -15462.298    333.13498    333.13498    59365.521    59365.521   -20.158653   -20.158653 
    6000    -15289.61    -15289.61   -15462.919   -15462.919    335.27698    335.27698    59363.875    59363.875    18.957021    18.957021 
Loop time of 21.3964 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.038 ns/day, 5.943 hours/ns, 46.737 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.828     | 20.828     | 20.828     |   0.0 | 97.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16025    | 0.16025    | 0.16025    |   0.0 |  0.75
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.36769    | 0.36769    | 0.36769    |   0.0 |  1.72
Other   |            | 0.0401     |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  467668 ave 467668 max 467668 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 467668
Ave neighs/atom = 116.917
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.910058859222, Press = 5.31511466867534
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    -15289.61    -15289.61   -15462.919   -15462.919    335.27698    335.27698    59363.875    59363.875    18.957021    18.957021 
    7000   -15293.348   -15293.348   -15464.467   -15464.467    331.04161    331.04161    59407.023    59407.023   -1721.4341   -1721.4341 
Loop time of 20.9453 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.125 ns/day, 5.818 hours/ns, 47.743 timesteps/s
42.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.363     | 20.363     | 20.363     |   0.0 | 97.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10013    | 0.10013    | 0.10013    |   0.0 |  0.48
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.44209    | 0.44209    | 0.44209    |   0.0 |  2.11
Other   |            | 0.03963    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  467632 ave 467632 max 467632 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 467632
Ave neighs/atom = 116.908
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.370542096614, Press = -8.76956782547591
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   -15293.348   -15293.348   -15464.467   -15464.467    331.04161    331.04161    59407.023    59407.023   -1721.4341   -1721.4341 
    8000   -15284.783   -15284.783   -15461.019   -15461.019    340.94034    340.94034     59405.99     59405.99   -1203.4877   -1203.4877 
Loop time of 21.1573 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.084 ns/day, 5.877 hours/ns, 47.265 timesteps/s
41.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.636     | 20.636     | 20.636     |   0.0 | 97.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14529    | 0.14529    | 0.14529    |   0.0 |  0.69
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.3267     | 0.3267     | 0.3267     |   0.0 |  1.54
Other   |            | 0.04972    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  466650 ave 466650 max 466650 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 466650
Ave neighs/atom = 116.662
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.246050408513, Press = -15.1478443888023
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   -15284.783   -15284.783   -15461.019   -15461.019    340.94034    340.94034     59405.99     59405.99   -1203.4877   -1203.4877 
    9000   -15294.324   -15294.324   -15464.484   -15464.484    329.18578    329.18578    59372.839    59372.839   -556.99558   -556.99558 
Loop time of 21.11 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.093 ns/day, 5.864 hours/ns, 47.371 timesteps/s
42.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.532     | 20.532     | 20.532     |   0.0 | 97.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059839   | 0.059839   | 0.059839   |   0.0 |  0.28
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.45759    | 0.45759    | 0.45759    |   0.0 |  2.17
Other   |            | 0.06003    |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  466662 ave 466662 max 466662 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 466662
Ave neighs/atom = 116.665
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.382550914218, Press = -8.566564753102
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   -15294.324   -15294.324   -15464.484   -15464.484    329.18578    329.18578    59372.839    59372.839   -556.99558   -556.99558 
   10000   -15289.211   -15289.211   -15462.973   -15462.973    336.15437    336.15437    59294.821    59294.821    2447.6741    2447.6741 
Loop time of 21.0439 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.106 ns/day, 5.846 hours/ns, 47.520 timesteps/s
42.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.45      | 20.45      | 20.45      |   0.0 | 97.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12031    | 0.12031    | 0.12031    |   0.0 |  0.57
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.43339    | 0.43339    | 0.43339    |   0.0 |  2.06
Other   |            | 0.03981    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  467894 ave 467894 max 467894 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 467894
Ave neighs/atom = 116.974
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.124972690905, Press = -0.663101419024571
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   -15289.211   -15289.211   -15462.973   -15462.973    336.15437    336.15437    59294.821    59294.821    2447.6741    2447.6741 
   11000   -15283.224   -15283.224   -15456.595   -15456.595    335.39791    335.39791    59339.491    59339.491    1667.6453    1667.6453 
Loop time of 21.3047 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.055 ns/day, 5.918 hours/ns, 46.938 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.678     | 20.678     | 20.678     |   0.0 | 97.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16005    | 0.16005    | 0.16005    |   0.0 |  0.75
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.39691    | 0.39691    | 0.39691    |   0.0 |  1.86
Other   |            | 0.06994    |            |       |  0.33

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  469212 ave 469212 max 469212 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 469212
Ave neighs/atom = 117.303
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.403977510002, Press = 0.260031078319646
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   -15283.224   -15283.224   -15456.595   -15456.595    335.39791    335.39791    59339.491    59339.491    1667.6453    1667.6453 
   12000   -15292.159   -15292.159    -15463.82    -15463.82    332.08816    332.08816    59367.007    59367.007   -206.97372   -206.97372 
Loop time of 20.8586 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.142 ns/day, 5.794 hours/ns, 47.942 timesteps/s
42.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.436     | 20.436     | 20.436     |   0.0 | 97.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10027    | 0.10027    | 0.10027    |   0.0 |  0.48
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.30238    | 0.30238    | 0.30238    |   0.0 |  1.45
Other   |            | 0.01972    |            |       |  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:  467634 ave 467634 max 467634 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 467634
Ave neighs/atom = 116.909
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.63139331384, Press = -3.16542821744709
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   -15292.159   -15292.159    -15463.82    -15463.82    332.08816    332.08816    59367.007    59367.007   -206.97372   -206.97372 
   13000   -15290.807   -15290.807    -15461.91    -15461.91    331.01208    331.01208    59380.315    59380.315   -407.95336   -407.95336 
Loop time of 20.5874 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.197 ns/day, 5.719 hours/ns, 48.573 timesteps/s
42.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.107     | 20.107     | 20.107     |   0.0 | 97.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0998     | 0.0998     | 0.0998     |   0.0 |  0.48
Output  | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 |   0.0 |  0.00
Modify  | 0.30066    | 0.30066    | 0.30066    |   0.0 |  1.46
Other   |            | 0.07971    |            |       |  0.39

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:  467802 ave 467802 max 467802 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 467802
Ave neighs/atom = 116.951
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.619488856844, Press = 0.667321009887694
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   -15290.807   -15290.807    -15461.91    -15461.91    331.01208    331.01208    59380.315    59380.315   -407.95336   -407.95336 
   14000   -15289.406   -15289.406   -15462.432   -15462.432    334.73109    334.73109    59402.747    59402.747   -1259.3767   -1259.3767 
Loop time of 20.1385 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.290 ns/day, 5.594 hours/ns, 49.656 timesteps/s
43.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.633     | 19.633     | 19.633     |   0.0 | 97.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12022    | 0.12022    | 0.12022    |   0.0 |  0.60
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.34566    | 0.34566    | 0.34566    |   0.0 |  1.72
Other   |            | 0.03995    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  467312 ave 467312 max 467312 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 467312
Ave neighs/atom = 116.828
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.751001681913, Press = 0.969605748739272
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   -15289.406   -15289.406   -15462.432   -15462.432    334.73109    334.73109    59402.747    59402.747   -1259.3767   -1259.3767 
   15000   -15290.497   -15290.497   -15462.921   -15462.921     333.5662     333.5662    59397.454    59397.454    -1048.368    -1048.368 
Loop time of 19.8342 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.356 ns/day, 5.510 hours/ns, 50.418 timesteps/s
44.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.37      | 19.37      | 19.37      |   0.0 | 97.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099528   | 0.099528   | 0.099528   |   0.0 |  0.50
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.34491    | 0.34491    | 0.34491    |   0.0 |  1.74
Other   |            | 0.01954    |            |       |  0.10

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:  467082 ave 467082 max 467082 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 467082
Ave neighs/atom = 116.77
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.577070393849, Press = -4.25229316343581
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   -15290.497   -15290.497   -15462.921   -15462.921     333.5662     333.5662    59397.454    59397.454    -1048.368    -1048.368 
   16000   -15285.908   -15285.908   -15459.887   -15459.887    336.57339    336.57339    59419.513    59419.513   -1550.9503   -1550.9503 
Loop time of 19.3015 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.476 ns/day, 5.362 hours/ns, 51.809 timesteps/s
46.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.845     | 18.845     | 18.845     |   0.0 | 97.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10005    | 0.10005    | 0.10005    |   0.0 |  0.52
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.31657    | 0.31657    | 0.31657    |   0.0 |  1.64
Other   |            | 0.03974    |            |       |  0.21

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:  466962 ave 466962 max 466962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 466962
Ave neighs/atom = 116.74
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.632386094124, Press = -5.04205379565149
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   -15285.908   -15285.908   -15459.887   -15459.887    336.57339    336.57339    59419.513    59419.513   -1550.9503   -1550.9503 
   17000   -15290.991   -15290.991   -15464.537   -15464.537    335.73577    335.73577     59339.57     59339.57    730.99757    730.99757 
Loop time of 18.7283 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.613 ns/day, 5.202 hours/ns, 53.395 timesteps/s
46.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.178     | 18.178     | 18.178     |   0.0 | 97.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0496     | 0.0496     | 0.0496     |   0.0 |  0.26
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.40862    | 0.40862    | 0.40862    |   0.0 |  2.18
Other   |            | 0.09178    |            |       |  0.49

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:  466596 ave 466596 max 466596 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 466596
Ave neighs/atom = 116.649
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.65657732082, Press = -5.6881583862511
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   -15290.991   -15290.991   -15464.537   -15464.537    335.73577    335.73577     59339.57     59339.57    730.99757    730.99757 
   18000   -15291.784   -15291.784   -15465.663   -15465.663    336.38137    336.38137    59298.958    59298.958    1915.1771    1915.1771 
Loop time of 19.9485 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.331 ns/day, 5.541 hours/ns, 50.129 timesteps/s
44.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.435     | 19.435     | 19.435     |   0.0 | 97.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09963    | 0.09963    | 0.09963    |   0.0 |  0.50
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.37371    | 0.37371    | 0.37371    |   0.0 |  1.87
Other   |            | 0.03968    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  468862 ave 468862 max 468862 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 468862
Ave neighs/atom = 117.216
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.621787441953, Press = -0.674588172203904
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   -15291.784   -15291.784   -15465.663   -15465.663    336.38137    336.38137    59298.958    59298.958    1915.1771    1915.1771 
   19000    -15292.89    -15292.89   -15463.895   -15463.895    330.82071    330.82071    59351.582    59351.582    129.90845    129.90845 
Loop time of 20.188 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.280 ns/day, 5.608 hours/ns, 49.534 timesteps/s
43.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.632     | 19.632     | 19.632     |   0.0 | 97.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099852   | 0.099852   | 0.099852   |   0.0 |  0.49
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.43578    | 0.43578    | 0.43578    |   0.0 |  2.16
Other   |            | 0.01998    |            |       |  0.10

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:  469384 ave 469384 max 469384 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 469384
Ave neighs/atom = 117.346
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.641570289706, Press = -2.25956679775219
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    -15292.89    -15292.89   -15463.895   -15463.895    330.82071    330.82071    59351.582    59351.582    129.90845    129.90845 
   20000   -15295.849   -15295.849   -15465.508   -15465.508    328.21727    328.21727    59342.093    59342.093     445.4893     445.4893 
Loop time of 18.9213 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.566 ns/day, 5.256 hours/ns, 52.850 timesteps/s
46.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.43      | 18.43      | 18.43      |   0.0 | 97.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079814   | 0.079814   | 0.079814   |   0.0 |  0.42
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.35804    | 0.35804    | 0.35804    |   0.0 |  1.89
Other   |            | 0.05333    |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  468348 ave 468348 max 468348 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 468348
Ave neighs/atom = 117.087
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.539820073883, Press = -0.770896411618919
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   -15295.849   -15295.849   -15465.508   -15465.508    328.21727    328.21727    59342.093    59342.093     445.4893     445.4893 
   21000   -15289.889   -15289.889   -15462.069   -15462.069    333.09312    333.09312    59348.303    59348.303    661.84321    661.84321 
Loop time of 18.3197 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.716 ns/day, 5.089 hours/ns, 54.586 timesteps/s
48.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.868     | 17.868     | 17.868     |   0.0 | 97.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14554    | 0.14554    | 0.14554    |   0.0 |  0.79
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.24674    | 0.24674    | 0.24674    |   0.0 |  1.35
Other   |            | 0.0599     |            |       |  0.33

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  468628 ave 468628 max 468628 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 468628
Ave neighs/atom = 117.157
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.442726823092, Press = 1.41066556249644
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   -15289.889   -15289.889   -15462.069   -15462.069    333.09312    333.09312    59348.303    59348.303    661.84321    661.84321 
   22000   -15288.805   -15288.805   -15460.712   -15460.712    332.56473    332.56473    59397.364    59397.364   -890.97388   -890.97388 
Loop time of 18.9857 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.551 ns/day, 5.274 hours/ns, 52.671 timesteps/s
46.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.505     | 18.505     | 18.505     |   0.0 | 97.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060335   | 0.060335   | 0.060335   |   0.0 |  0.32
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.37991    | 0.37991    | 0.37991    |   0.0 |  2.00
Other   |            | 0.04003    |            |       |  0.21

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:  467818 ave 467818 max 467818 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 467818
Ave neighs/atom = 116.954
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.445530831851, Press = 2.47453293643554
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   -15288.805   -15288.805   -15460.712   -15460.712    332.56473    332.56473    59397.364    59397.364   -890.97388   -890.97388 
   23000   -15295.992   -15295.992   -15464.999   -15464.999    326.95621    326.95621    59364.975    59364.975   -255.07588   -255.07588 
Loop time of 18.4762 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.676 ns/day, 5.132 hours/ns, 54.124 timesteps/s
47.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.09      | 18.09      | 18.09      |   0.0 | 97.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10007    | 0.10007    | 0.10007    |   0.0 |  0.54
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.2463     | 0.2463     | 0.2463     |   0.0 |  1.33
Other   |            | 0.03979    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  467052 ave 467052 max 467052 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 467052
Ave neighs/atom = 116.763
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.340968617787, Press = 1.78275251203102
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   -15295.992   -15295.992   -15464.999   -15464.999    326.95621    326.95621    59364.975    59364.975   -255.07588   -255.07588 
   24000   -15285.123   -15285.123   -15460.246   -15460.246    338.78734    338.78734    59424.937    59424.937   -1689.1751   -1689.1751 
Loop time of 18.7822 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.600 ns/day, 5.217 hours/ns, 53.242 timesteps/s
46.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.196     | 18.196     | 18.196     |   0.0 | 96.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079957   | 0.079957   | 0.079957   |   0.0 |  0.43
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.42599    | 0.42599    | 0.42599    |   0.0 |  2.27
Other   |            | 0.0797     |            |       |  0.42

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:  468314 ave 468314 max 468314 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 468314
Ave neighs/atom = 117.079
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
59367.1263912456

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0