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

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

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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 5.611072969436653*${_u_distance}
variable latticeconst_converted equal 5.611072969436653*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  5.61107296943665
Lattice spacing in x,y,z = 5.61107 5.61107 5.61107
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (56.1107 56.1107 56.1107)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000336885 secs

variable mass_converted equal 140.116*${_u_mass}
variable mass_converted equal 140.116*1

# specify which KIM Model to use
pair_style    kim LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
pair_coeff    * * Ce
mass          1 ${mass_converted}
mass          1 140.116

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 176659.80618122    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 176659.80618122/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 176659.80618122/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 176659.80618122/(1*1*${_u_distance})
variable      V0_metal equal 176659.80618122/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 176659.80618122*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 176659.80618122 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 = 20.5307
  ghost atom cutoff = 20.5307
  binsize = 10.2653, bins = 6 6 6
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 20.5307
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 18.26 | 18.26 | 18.26 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0     -85431.2     -85431.2   -85582.733   -85582.733       293.15       293.15    176659.81    176659.81    916.33735    916.33735 
    1000   -85272.826   -85272.826   -85433.702   -85433.702    311.22561    311.22561    176874.42    176874.42    426.38633    426.38633 
Loop time of 50.603 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.707 ns/day, 14.056 hours/ns, 19.762 timesteps/s
41.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.89      | 49.89      | 49.89      |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28088    | 0.28088    | 0.28088    |   0.0 |  0.56
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.38695    | 0.38695    | 0.38695    |   0.0 |  0.76
Other   |            | 0.04543    |            |       |  0.09

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

Total # of neighbors = 3160000
Ave neighs/atom = 790
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -85272.826   -85272.826   -85433.702   -85433.702    311.22561    311.22561    176874.42    176874.42    426.38633    426.38633 
    2000   -85279.354   -85279.354   -85430.896   -85430.896    293.16981    293.16981    176852.29    176852.29    1270.5365    1270.5365 
Loop time of 52.0358 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.660 ns/day, 14.454 hours/ns, 19.218 timesteps/s
42.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.295     | 51.295     | 51.295     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21023    | 0.21023    | 0.21023    |   0.0 |  0.40
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.48458    | 0.48458    | 0.48458    |   0.0 |  0.93
Other   |            | 0.04571    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.16114e+06 ave 3.16114e+06 max 3.16114e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3161136
Ave neighs/atom = 790.284
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -85279.354   -85279.354   -85430.896   -85430.896    293.16981    293.16981    176852.29    176852.29    1270.5365    1270.5365 
    3000   -85281.248   -85281.248   -85436.288   -85436.288     299.9347     299.9347    176912.85    176912.85    -1102.502    -1102.502 
Loop time of 51.2542 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.686 ns/day, 14.237 hours/ns, 19.511 timesteps/s
43.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.733     | 50.733     | 50.733     |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15984    | 0.15984    | 0.15984    |   0.0 |  0.31
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.31569    | 0.31569    | 0.31569    |   0.0 |  0.62
Other   |            | 0.04556    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.16142e+06 ave 3.16142e+06 max 3.16142e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3161422
Ave neighs/atom = 790.356
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -85281.248   -85281.248   -85436.288   -85436.288     299.9347     299.9347    176912.85    176912.85    -1102.502    -1102.502 
    4000   -85275.289   -85275.289   -85438.011   -85438.011    314.79543    314.79543    176836.62    176836.62    1592.8419    1592.8419 
Loop time of 51.2431 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.686 ns/day, 14.234 hours/ns, 19.515 timesteps/s
44.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.52      | 50.52      | 50.52      |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.36076    | 0.36076    | 0.36076    |   0.0 |  0.70
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.29659    | 0.29659    | 0.29659    |   0.0 |  0.58
Other   |            | 0.06564    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.16085e+06 ave 3.16085e+06 max 3.16085e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3160846
Ave neighs/atom = 790.212
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -85275.289   -85275.289   -85438.011   -85438.011    314.79543    314.79543    176836.62    176836.62    1592.8419    1592.8419 
    5000   -85282.681   -85282.681   -85429.529   -85429.529    284.08869    284.08869    176830.13    176830.13    2146.4577    2146.4577 
Loop time of 58.9103 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.467 ns/day, 16.364 hours/ns, 16.975 timesteps/s
38.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.259     | 58.259     | 58.259     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1682     | 0.1682     | 0.1682     |   0.0 |  0.29
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.37746    | 0.37746    | 0.37746    |   0.0 |  0.64
Other   |            | 0.1057     |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.16082e+06 ave 3.16082e+06 max 3.16082e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3160820
Ave neighs/atom = 790.205
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 = 289.853724018016, Press = 403.797835906825
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -85282.681   -85282.681   -85429.529   -85429.529    284.08869    284.08869    176830.13    176830.13    2146.4577    2146.4577 
    6000   -85276.076   -85276.076   -85426.994   -85426.994    291.96106    291.96106    176839.57    176839.57    1931.7062    1931.7062 
Loop time of 62.4699 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.383 ns/day, 17.353 hours/ns, 16.008 timesteps/s
36.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.571     | 61.571     | 61.571     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30194    | 0.30194    | 0.30194    |   0.0 |  0.48
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.51101    | 0.51101    | 0.51101    |   0.0 |  0.82
Other   |            | 0.0863     |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.16124e+06 ave 3.16124e+06 max 3.16124e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3161244
Ave neighs/atom = 790.311
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 = 292.965262868205, Press = 33.7604258680606
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -85276.076   -85276.076   -85426.994   -85426.994    291.96106    291.96106    176839.57    176839.57    1931.7062    1931.7062 
    7000    -85280.37    -85280.37   -85428.781   -85428.781    287.11162    287.11162     176867.6     176867.6    830.88154    830.88154 
Loop time of 55.8816 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.546 ns/day, 15.523 hours/ns, 17.895 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    | 55.245     | 55.245     | 55.245     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17801    | 0.17801    | 0.17801    |   0.0 |  0.32
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.43225    | 0.43225    | 0.43225    |   0.0 |  0.77
Other   |            | 0.02601    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.16136e+06 ave 3.16136e+06 max 3.16136e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3161356
Ave neighs/atom = 790.339
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 = 292.894751847492, Press = 3.59659606316441
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -85280.37    -85280.37   -85428.781   -85428.781    287.11162    287.11162     176867.6     176867.6    830.88154    830.88154 
    8000   -85279.747   -85279.747   -85431.488   -85431.488    293.55317    293.55317    176818.21    176818.21    2482.8584    2482.8584 
Loop time of 57.9949 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.490 ns/day, 16.110 hours/ns, 17.243 timesteps/s
39.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.274     | 57.274     | 57.274     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17377    | 0.17377    | 0.17377    |   0.0 |  0.30
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.46118    | 0.46118    | 0.46118    |   0.0 |  0.80
Other   |            | 0.08586    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.16134e+06 ave 3.16134e+06 max 3.16134e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3161338
Ave neighs/atom = 790.335
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 = 293.024040330864, Press = 11.3035018444093
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -85279.747   -85279.747   -85431.488   -85431.488    293.55317    293.55317    176818.21    176818.21    2482.8584    2482.8584 
    9000   -85276.817   -85276.817   -85430.575   -85430.575    297.45542    297.45542    176845.08    176845.08    1583.9968    1583.9968 
Loop time of 57.2352 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.510 ns/day, 15.899 hours/ns, 17.472 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.338     | 56.338     | 56.338     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.36524    | 0.36524    | 0.36524    |   0.0 |  0.64
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.44599    | 0.44599    | 0.44599    |   0.0 |  0.78
Other   |            | 0.08567    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.16141e+06 ave 3.16141e+06 max 3.16141e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3161412
Ave neighs/atom = 790.353
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 = 292.904964191832, Press = 3.70150941566688
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -85276.817   -85276.817   -85430.575   -85430.575    297.45542    297.45542    176845.08    176845.08    1583.9968    1583.9968 
   10000   -85281.298   -85281.298   -85428.911   -85428.911    285.56638    285.56638    176919.33    176919.33   -1023.0533   -1023.0533 
Loop time of 53.1316 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.626 ns/day, 14.759 hours/ns, 18.821 timesteps/s
42.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.423     | 52.423     | 52.423     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2613     | 0.2613     | 0.2613     |   0.0 |  0.49
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.40148    | 0.40148    | 0.40148    |   0.0 |  0.76
Other   |            | 0.04558    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.1612e+06 ave 3.1612e+06 max 3.1612e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3161198
Ave neighs/atom = 790.299
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 = 292.711368696488, Press = 0.733196747224049
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -85281.298   -85281.298   -85428.911   -85428.911    285.56638    285.56638    176919.33    176919.33   -1023.0533   -1023.0533 
   11000   -85275.856   -85275.856   -85426.779   -85426.779    291.97133    291.97133    176890.04    176890.04    149.97696    149.97696 
Loop time of 56.1057 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.540 ns/day, 15.585 hours/ns, 17.824 timesteps/s
40.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.43      | 55.43      | 55.43      |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2015     | 0.2015     | 0.2015     |   0.0 |  0.36
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.42814    | 0.42814    | 0.42814    |   0.0 |  0.76
Other   |            | 0.046      |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.16088e+06 ave 3.16088e+06 max 3.16088e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3160882
Ave neighs/atom = 790.221
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 = 292.716180646368, Press = 1.48948915338861
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -85275.856   -85275.856   -85426.779   -85426.779    291.97133    291.97133    176890.04    176890.04    149.97696    149.97696 
   12000   -85279.791   -85279.791   -85433.099   -85433.099     296.5844     296.5844    176908.09    176908.09   -783.93052   -783.93052 
Loop time of 50.7554 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.702 ns/day, 14.099 hours/ns, 19.702 timesteps/s
44.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.124     | 50.124     | 50.124     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21574    | 0.21574    | 0.21574    |   0.0 |  0.43
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.36214    | 0.36214    | 0.36214    |   0.0 |  0.71
Other   |            | 0.05386    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.16121e+06 ave 3.16121e+06 max 3.16121e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3161212
Ave neighs/atom = 790.303
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 = 292.791639928213, Press = 2.00896920871081
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -85279.791   -85279.791   -85433.099   -85433.099     296.5844     296.5844    176908.09    176908.09   -783.93052   -783.93052 
   13000   -85278.975   -85278.975   -85433.096   -85433.096    298.15792    298.15792    176916.28    176916.28   -1068.0597   -1068.0597 
Loop time of 48.6758 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.775 ns/day, 13.521 hours/ns, 20.544 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    | 48.06      | 48.06      | 48.06      |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21119    | 0.21119    | 0.21119    |   0.0 |  0.43
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.37865    | 0.37865    | 0.37865    |   0.0 |  0.78
Other   |            | 0.02585    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.16114e+06 ave 3.16114e+06 max 3.16114e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3161140
Ave neighs/atom = 790.285
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.09320563192, Press = 0.755338331624563
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -85278.975   -85278.975   -85433.096   -85433.096    298.15792    298.15792    176916.28    176916.28   -1068.0597   -1068.0597 
   14000   -85275.442   -85275.442   -85428.014   -85428.014    295.16184    295.16184    176891.32    176891.32    61.411501    61.411501 
Loop time of 47.4907 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.819 ns/day, 13.192 hours/ns, 21.057 timesteps/s
47.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.821     | 46.821     | 46.821     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24169    | 0.24169    | 0.24169    |   0.0 |  0.51
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.38194    | 0.38194    | 0.38194    |   0.0 |  0.80
Other   |            | 0.04572    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.16081e+06 ave 3.16081e+06 max 3.16081e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3160812
Ave neighs/atom = 790.203
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 = 293.230741538945, Press = 1.85240796468737
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -85275.442   -85275.442   -85428.014   -85428.014    295.16184    295.16184    176891.32    176891.32    61.411501    61.411501 
   15000   -85280.069   -85280.069   -85431.035   -85431.035    292.05381    292.05381    176823.55    176823.55    2315.7094    2315.7094 
Loop time of 43.1597 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.002 ns/day, 11.989 hours/ns, 23.170 timesteps/s
52.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.424     | 42.424     | 42.424     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22088    | 0.22088    | 0.22088    |   0.0 |  0.51
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.44936    | 0.44936    | 0.44936    |   0.0 |  1.04
Other   |            | 0.06584    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.16107e+06 ave 3.16107e+06 max 3.16107e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3161074
Ave neighs/atom = 790.269
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.275107450155, Press = 3.30531317858493
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -85280.069   -85280.069   -85431.035   -85431.035    292.05381    292.05381    176823.55    176823.55    2315.7094    2315.7094 
   16000   -85279.573   -85279.573   -85424.878   -85424.878    281.10187    281.10187    176913.16    176913.16   -623.45008   -623.45008 
Loop time of 39.5798 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.183 ns/day, 10.994 hours/ns, 25.265 timesteps/s
56.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.096     | 39.096     | 39.096     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14035    | 0.14035    | 0.14035    |   0.0 |  0.35
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.27756    | 0.27756    | 0.27756    |   0.0 |  0.70
Other   |            | 0.0654     |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.16131e+06 ave 3.16131e+06 max 3.16131e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3161306
Ave neighs/atom = 790.327
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 = 293.272462307446, Press = 1.78258789443498
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -85279.573   -85279.573   -85424.878   -85424.878    281.10187    281.10187    176913.16    176913.16   -623.45008   -623.45008 
   17000   -85277.342   -85277.342   -85431.932   -85431.932    299.06482    299.06482    176843.18    176843.18    1599.1922    1599.1922 
Loop time of 40.2592 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.146 ns/day, 11.183 hours/ns, 24.839 timesteps/s
56.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.689     | 39.689     | 39.689     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20196    | 0.20196    | 0.20196    |   0.0 |  0.50
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.30201    | 0.30201    | 0.30201    |   0.0 |  0.75
Other   |            | 0.06569    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.16137e+06 ave 3.16137e+06 max 3.16137e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3161370
Ave neighs/atom = 790.342
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 = 293.272780814877, Press = 3.09936980236953
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -85277.342   -85277.342   -85431.932   -85431.932    299.06482    299.06482    176843.18    176843.18    1599.1922    1599.1922 
   18000   -85273.339   -85273.339   -85428.544   -85428.544    300.25436    300.25436     176885.5     176885.5    253.68977    253.68977 
Loop time of 40.2583 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.146 ns/day, 11.183 hours/ns, 24.840 timesteps/s
56.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.845     | 39.845     | 39.845     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15242    | 0.15242    | 0.15242    |   0.0 |  0.38
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.23433    | 0.23433    | 0.23433    |   0.0 |  0.58
Other   |            | 0.02686    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.16129e+06 ave 3.16129e+06 max 3.16129e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3161294
Ave neighs/atom = 790.323
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 = 293.325804661327, Press = 1.80662772710185
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -85273.339   -85273.339   -85428.544   -85428.544    300.25436    300.25436     176885.5     176885.5    253.68977    253.68977 
   19000   -85282.596   -85282.596   -85435.426   -85435.426    295.66029    295.66029     176874.8     176874.8    290.12784    290.12784 
Loop time of 50.9563 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.696 ns/day, 14.155 hours/ns, 19.625 timesteps/s
44.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.294     | 50.294     | 50.294     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20258    | 0.20258    | 0.20258    |   0.0 |  0.40
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.41379    | 0.41379    | 0.41379    |   0.0 |  0.81
Other   |            | 0.04601    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.16117e+06 ave 3.16117e+06 max 3.16117e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3161172
Ave neighs/atom = 790.293
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 = 293.39665320238, Press = 2.31074648381081
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -85282.596   -85282.596   -85435.426   -85435.426    295.66029    295.66029     176874.8     176874.8    290.12784    290.12784 
   20000   -85277.045   -85277.045   -85430.164   -85430.164    296.21878    296.21878    176870.89    176870.89    673.93924    673.93924 
Loop time of 49.8338 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.734 ns/day, 13.843 hours/ns, 20.067 timesteps/s
45.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.222     | 49.222     | 49.222     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24239    | 0.24239    | 0.24239    |   0.0 |  0.49
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.30372    | 0.30372    | 0.30372    |   0.0 |  0.61
Other   |            | 0.0659     |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.1609e+06 ave 3.1609e+06 max 3.1609e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3160904
Ave neighs/atom = 790.226
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 = 293.404052517791, Press = 1.4650631293056
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -85277.045   -85277.045   -85430.164   -85430.164    296.21878    296.21878    176870.89    176870.89    673.93924    673.93924 
   21000   -85279.312   -85279.312   -85427.609   -85427.609    286.88994    286.88994    176925.31    176925.31   -1171.0738   -1171.0738 
Loop time of 48.2661 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.790 ns/day, 13.407 hours/ns, 20.718 timesteps/s
47.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.742     | 47.742     | 47.742     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23301    | 0.23301    | 0.23301    |   0.0 |  0.48
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.24484    | 0.24484    | 0.24484    |   0.0 |  0.51
Other   |            | 0.04591    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.16146e+06 ave 3.16146e+06 max 3.16146e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3161462
Ave neighs/atom = 790.365
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 = 293.280804613748, Press = 0.56548988750608
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -85279.312   -85279.312   -85427.609   -85427.609    286.88994    286.88994    176925.31    176925.31   -1171.0738   -1171.0738 
   22000   -85280.593   -85280.593   -85428.716   -85428.716    286.55475    286.55475    176894.69    176894.69   -130.62634   -130.62634 
Loop time of 48.0048 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.800 ns/day, 13.335 hours/ns, 20.831 timesteps/s
47.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.413     | 47.413     | 47.413     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22175    | 0.22175    | 0.22175    |   0.0 |  0.46
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.26421    | 0.26421    | 0.26421    |   0.0 |  0.55
Other   |            | 0.1058     |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.16101e+06 ave 3.16101e+06 max 3.16101e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3161014
Ave neighs/atom = 790.254
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 = 293.219709818491, Press = 0.345925349467623
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -85280.593   -85280.593   -85428.716   -85428.716    286.55475    286.55475    176894.69    176894.69   -130.62634   -130.62634 
   23000    -85278.36    -85278.36   -85426.282   -85426.282     286.1664     286.1664    176959.35    176959.35   -2323.7608   -2323.7608 
Loop time of 52.6048 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.642 ns/day, 14.612 hours/ns, 19.010 timesteps/s
43.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.076     | 52.076     | 52.076     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18189    | 0.18189    | 0.18189    |   0.0 |  0.35
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.32151    | 0.32151    | 0.32151    |   0.0 |  0.61
Other   |            | 0.02566    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.1612e+06 ave 3.1612e+06 max 3.1612e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3161200
Ave neighs/atom = 790.3
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
176889.074193263

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0