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

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

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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 4.045259781181812*${_u_distance}
variable latticeconst_converted equal 4.045259781181812*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.04525978118181
Lattice spacing in x,y,z = 4.04526 4.04526 4.04526
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.4526 40.4526 40.4526)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.0404849 secs

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

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

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

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66197.1435825372 Angstroms^3

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

variable temp_converted equal 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13501.433   -13501.433   -13642.628   -13642.628       273.15       273.15    66197.144    66197.144    2278.2343    2278.2343 
    1000   -13351.849   -13351.849   -13499.409   -13499.409    285.46579    285.46579    67446.916    67446.916    537.43764    537.43764 
Loop time of 45.381 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.904 ns/day, 12.606 hours/ns, 22.036 timesteps/s
29.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.565     | 44.565     | 44.565     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14324    | 0.14324    | 0.14324    |   0.0 |  0.32
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.65152    | 0.65152    | 0.65152    |   0.0 |  1.44
Other   |            | 0.02157    |            |       |  0.05

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

Total # of neighbors = 560000
Ave neighs/atom = 140
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13351.849   -13351.849   -13499.409   -13499.409    285.46579    285.46579    67446.916    67446.916    537.43764    537.43764 
    2000   -13363.851   -13363.851   -13498.858   -13498.858    261.17964    261.17964    67396.634    67396.634    1081.7027    1081.7027 
Loop time of 46.2072 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.870 ns/day, 12.835 hours/ns, 21.642 timesteps/s
30.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.387     | 45.387     | 45.387     |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29296    | 0.29296    | 0.29296    |   0.0 |  0.63
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.47642    | 0.47642    | 0.47642    |   0.0 |  1.03
Other   |            | 0.05125    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  581006 ave 581006 max 581006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581006
Ave neighs/atom = 145.251
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13363.851   -13363.851   -13498.858   -13498.858    261.17964    261.17964    67396.634    67396.634    1081.7027    1081.7027 
    3000   -13360.829   -13360.829   -13502.049   -13502.049    273.20059    273.20059     67546.26     67546.26   -981.17821   -981.17821 
Loop time of 47.7379 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.810 ns/day, 13.261 hours/ns, 20.948 timesteps/s
29.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.998     | 46.998     | 46.998     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.183      | 0.183      | 0.183      |   0.0 |  0.38
Output  | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 |   0.0 |  0.00
Modify  | 0.51579    | 0.51579    | 0.51579    |   0.0 |  1.08
Other   |            | 0.04134    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  582762 ave 582762 max 582762 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 582762
Ave neighs/atom = 145.69
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13360.829   -13360.829   -13502.049   -13502.049    273.20059    273.20059     67546.26     67546.26   -981.17821   -981.17821 
    4000   -13359.607   -13359.607   -13498.223   -13498.223    268.16167    268.16167    67484.708    67484.708    90.868486    90.868486 
Loop time of 50.1251 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.724 ns/day, 13.924 hours/ns, 19.950 timesteps/s
27.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.424     | 49.424     | 49.424     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16333    | 0.16333    | 0.16333    |   0.0 |  0.33
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.45599    | 0.45599    | 0.45599    |   0.0 |  0.91
Other   |            | 0.08153    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  580350 ave 580350 max 580350 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 580350
Ave neighs/atom = 145.088
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13359.607   -13359.607   -13498.223   -13498.223    268.16167    268.16167    67484.708    67484.708    90.868486    90.868486 
    5000   -13362.413   -13362.413   -13499.437   -13499.437    265.08145    265.08145    67388.955    67388.955    1171.1301    1171.1301 
Loop time of 49.0208 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.763 ns/day, 13.617 hours/ns, 20.400 timesteps/s
28.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.128     | 48.128     | 48.128     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13792    | 0.13792    | 0.13792    |   0.0 |  0.28
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.65346    | 0.65346    | 0.65346    |   0.0 |  1.33
Other   |            | 0.1017     |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  581070 ave 581070 max 581070 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581070
Ave neighs/atom = 145.268
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 = 274.597370050029, Press = -135.992538160272
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13362.413   -13362.413   -13499.437   -13499.437    265.08145    265.08145    67388.955    67388.955    1171.1301    1171.1301 
    6000   -13357.692   -13357.692   -13498.931   -13498.931    273.23768    273.23768    67472.994    67472.994    204.08267    204.08267 
Loop time of 48.7265 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.773 ns/day, 13.535 hours/ns, 20.523 timesteps/s
28.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.846     | 47.846     | 47.846     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18755    | 0.18755    | 0.18755    |   0.0 |  0.38
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.61146    | 0.61146    | 0.61146    |   0.0 |  1.25
Other   |            | 0.08176    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  581990 ave 581990 max 581990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581990
Ave neighs/atom = 145.498
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.802183079211, Press = 18.7113409845894
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13357.692   -13357.692   -13498.931   -13498.931    273.23768    273.23768    67472.994    67472.994    204.08267    204.08267 
    7000    -13363.25    -13363.25   -13502.795   -13502.795    269.96001    269.96001     67505.86     67505.86   -471.73328   -471.73328 
Loop time of 49.0481 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.762 ns/day, 13.624 hours/ns, 20.388 timesteps/s
28.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.19      | 48.19      | 48.19      |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18333    | 0.18333    | 0.18333    |   0.0 |  0.37
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.57252    | 0.57252    | 0.57252    |   0.0 |  1.17
Other   |            | 0.1018     |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  581288 ave 581288 max 581288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581288
Ave neighs/atom = 145.322
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 = 273.031649879988, Press = -1.82262017404028
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -13363.25    -13363.25   -13502.795   -13502.795    269.96001    269.96001     67505.86     67505.86   -471.73328   -471.73328 
    8000   -13359.216   -13359.216   -13500.899   -13500.899    274.09483    274.09483    67525.898    67525.898   -508.96813   -508.96813 
Loop time of 48.9105 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.766 ns/day, 13.586 hours/ns, 20.446 timesteps/s
28.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.094     | 48.094     | 48.094     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1234     | 0.1234     | 0.1234     |   0.0 |  0.25
Output  | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 |   0.0 |  0.00
Modify  | 0.60171    | 0.60171    | 0.60171    |   0.0 |  1.23
Other   |            | 0.0917     |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  580688 ave 580688 max 580688 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 580688
Ave neighs/atom = 145.172
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 = 273.07428316242, Press = -7.68945620871011
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13359.216   -13359.216   -13500.899   -13500.899    274.09483    274.09483    67525.898    67525.898   -508.96813   -508.96813 
    9000   -13363.123   -13363.123   -13501.782   -13501.782    268.24412    268.24412    67422.457    67422.457    627.03161    627.03161 
Loop time of 44.4156 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.945 ns/day, 12.338 hours/ns, 22.515 timesteps/s
31.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.599     | 43.599     | 43.599     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14303    | 0.14303    | 0.14303    |   0.0 |  0.32
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.61216    | 0.61216    | 0.61216    |   0.0 |  1.38
Other   |            | 0.06173    |            |       |  0.14

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

Total # of neighbors = 581302
Ave neighs/atom = 145.326
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.85898171507, Press = -6.25130161403335
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13363.123   -13363.123   -13501.782   -13501.782    268.24412    268.24412    67422.457    67422.457    627.03161    627.03161 
   10000   -13362.869   -13362.869   -13502.043   -13502.043    269.24085    269.24085    67410.631    67410.631     733.0917     733.0917 
Loop time of 44.2478 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.953 ns/day, 12.291 hours/ns, 22.600 timesteps/s
31.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.597     | 43.597     | 43.597     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14728    | 0.14728    | 0.14728    |   0.0 |  0.33
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.46221    | 0.46221    | 0.46221    |   0.0 |  1.04
Other   |            | 0.04171    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8194 ave 8194 max 8194 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  581880 ave 581880 max 581880 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581880
Ave neighs/atom = 145.47
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 = 272.884451365691, Press = 4.23100608877702
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13362.869   -13362.869   -13502.043   -13502.043    269.24085    269.24085    67410.631    67410.631     733.0917     733.0917 
   11000   -13354.727   -13354.727   -13496.072   -13496.072    273.44296    273.44296    67608.769    67608.769    -1144.046    -1144.046 
Loop time of 44.7847 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.929 ns/day, 12.440 hours/ns, 22.329 timesteps/s
31.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.179     | 44.179     | 44.179     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093685   | 0.093685   | 0.093685   |   0.0 |  0.21
Output  | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 |   0.0 |  0.00
Modify  | 0.47045    | 0.47045    | 0.47045    |   0.0 |  1.05
Other   |            | 0.04163    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  581620 ave 581620 max 581620 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581620
Ave neighs/atom = 145.405
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.09604771983, Press = -1.47919706334472
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13354.727   -13354.727   -13496.072   -13496.072    273.44296    273.44296    67608.769    67608.769    -1144.046    -1144.046 
   12000   -13361.136   -13361.136    -13502.86    -13502.86    274.17354    274.17354    67469.384    67469.384    67.213668    67.213668 
Loop time of 39.8923 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.166 ns/day, 11.081 hours/ns, 25.067 timesteps/s
35.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.924     | 38.924     | 38.924     |   0.0 | 97.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16392    | 0.16392    | 0.16392    |   0.0 |  0.41
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.70265    | 0.70265    | 0.70265    |   0.0 |  1.76
Other   |            | 0.1015     |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  580682 ave 580682 max 580682 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 580682
Ave neighs/atom = 145.171
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.288285108076, Press = -3.68163283041086
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13361.136   -13361.136    -13502.86    -13502.86    274.17354    274.17354    67469.384    67469.384    67.213668    67.213668 
   13000   -13360.033   -13360.033   -13502.059   -13502.059    274.76036    274.76036    67487.497    67487.497   -117.65184   -117.65184 
Loop time of 42.1261 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.051 ns/day, 11.702 hours/ns, 23.738 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.398     | 41.398     | 41.398     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11329    | 0.11329    | 0.11329    |   0.0 |  0.27
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.55285    | 0.55285    | 0.55285    |   0.0 |  1.31
Other   |            | 0.06161    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  581386 ave 581386 max 581386 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581386
Ave neighs/atom = 145.346
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 = 273.240644341454, Press = 0.465165716838481
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13360.033   -13360.033   -13502.059   -13502.059    274.76036    274.76036    67487.497    67487.497   -117.65184   -117.65184 
   14000   -13362.859   -13362.859   -13502.676   -13502.676     270.4859     270.4859     67562.27     67562.27    -1128.831    -1128.831 
Loop time of 41.3224 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.091 ns/day, 11.478 hours/ns, 24.200 timesteps/s
33.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.656     | 40.656     | 40.656     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15357    | 0.15357    | 0.15357    |   0.0 |  0.37
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.47102    | 0.47102    | 0.47102    |   0.0 |  1.14
Other   |            | 0.04168    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  580932 ave 580932 max 580932 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 580932
Ave neighs/atom = 145.233
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 = 273.115563029536, Press = -0.319500051749835
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13362.859   -13362.859   -13502.676   -13502.676     270.4859     270.4859     67562.27     67562.27    -1128.831    -1128.831 
   15000   -13357.807   -13357.807   -13498.895   -13498.895    272.94453    272.94453    67419.325    67419.325    1105.1375    1105.1375 
Loop time of 39.3091 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.198 ns/day, 10.919 hours/ns, 25.439 timesteps/s
35.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.348     | 38.348     | 38.348     |   0.0 | 97.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13564    | 0.13564    | 0.13564    |   0.0 |  0.35
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.69377    | 0.69377    | 0.69377    |   0.0 |  1.76
Other   |            | 0.1318     |            |       |  0.34

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  580562 ave 580562 max 580562 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 580562
Ave neighs/atom = 145.141
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.082985093449, Press = -2.81801779347442
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13357.807   -13357.807   -13498.895   -13498.895    272.94453    272.94453    67419.325    67419.325    1105.1375    1105.1375 
   16000   -13361.977   -13361.977   -13501.641   -13501.641    270.18998    270.18998    67437.847    67437.847    549.28881    549.28881 
Loop time of 43.5517 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.984 ns/day, 12.098 hours/ns, 22.961 timesteps/s
32.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.992     | 42.992     | 42.992     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13497    | 0.13497    | 0.13497    |   0.0 |  0.31
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.40294    | 0.40294    | 0.40294    |   0.0 |  0.93
Other   |            | 0.02154    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8193 ave 8193 max 8193 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:  582550 ave 582550 max 582550 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 582550
Ave neighs/atom = 145.637
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 = 273.145680786912, Press = 2.78019102814706
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13361.977   -13361.977   -13501.641   -13501.641    270.18998    270.18998    67437.847    67437.847    549.28881    549.28881 
   17000   -13362.753   -13362.753   -13501.751   -13501.751    268.90045    268.90045     67522.04     67522.04   -529.30749   -529.30749 
Loop time of 44.2682 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.952 ns/day, 12.297 hours/ns, 22.590 timesteps/s
31.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.5       | 43.5       | 43.5       |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17364    | 0.17364    | 0.17364    |   0.0 |  0.39
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.54227    | 0.54227    | 0.54227    |   0.0 |  1.22
Other   |            | 0.0519     |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  581640 ave 581640 max 581640 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581640
Ave neighs/atom = 145.41
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 = 273.16320335525, Press = -0.882384393177267
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13362.753   -13362.753   -13501.751   -13501.751    268.90045    268.90045     67522.04     67522.04   -529.30749   -529.30749 
   18000   -13358.472   -13358.472   -13501.737   -13501.737    277.15568    277.15568    67480.311    67480.311    3.3422666    3.3422666 
Loop time of 43.7134 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.977 ns/day, 12.143 hours/ns, 22.876 timesteps/s
32.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.023     | 43.023     | 43.023     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09747    | 0.09747    | 0.09747    |   0.0 |  0.22
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 0.55151    | 0.55151    | 0.55151    |   0.0 |  1.26
Other   |            | 0.04185    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  581018 ave 581018 max 581018 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581018
Ave neighs/atom = 145.255
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 = 273.140101401194, Press = -0.969437059463853
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13358.472   -13358.472   -13501.737   -13501.737    277.15568    277.15568    67480.311    67480.311    3.3422666    3.3422666 
   19000   -13362.199   -13362.199   -13503.353   -13503.353    273.07235    273.07235    67484.077    67484.077   -201.16371   -201.16371 
Loop time of 41.0006 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.107 ns/day, 11.389 hours/ns, 24.390 timesteps/s
34.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.168     | 40.168     | 40.168     |   0.0 | 97.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17204    | 0.17204    | 0.17204    |   0.0 |  0.42
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.55908    | 0.55908    | 0.55908    |   0.0 |  1.36
Other   |            | 0.102      |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  581072 ave 581072 max 581072 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581072
Ave neighs/atom = 145.268
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 = 273.028417138872, Press = 0.22909904280182
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13362.199   -13362.199   -13503.353   -13503.353    273.07235    273.07235    67484.077    67484.077   -201.16371   -201.16371 
   20000   -13361.942   -13361.942    -13503.37    -13503.37    273.60167    273.60167    67528.779    67528.779   -694.80111   -694.80111 
Loop time of 40.4683 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.135 ns/day, 11.241 hours/ns, 24.711 timesteps/s
34.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.618     | 39.618     | 39.618     |   0.0 | 97.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1837     | 0.1837     | 0.1837     |   0.0 |  0.45
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.58762    | 0.58762    | 0.58762    |   0.0 |  1.45
Other   |            | 0.07903    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  581232 ave 581232 max 581232 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581232
Ave neighs/atom = 145.308
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.007202244769, Press = -0.426080236763147
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13361.942   -13361.942    -13503.37    -13503.37    273.60167    273.60167    67528.779    67528.779   -694.80111   -694.80111 
   21000   -13363.947   -13363.947   -13503.344   -13503.344    269.67341    269.67341    67525.513    67525.513   -741.18881   -741.18881 
Loop time of 38.5663 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.240 ns/day, 10.713 hours/ns, 25.929 timesteps/s
36.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.748     | 37.748     | 37.748     |   0.0 | 97.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12998    | 0.12998    | 0.12998    |   0.0 |  0.34
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.62632    | 0.62632    | 0.62632    |   0.0 |  1.62
Other   |            | 0.06174    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  580634 ave 580634 max 580634 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 580634
Ave neighs/atom = 145.159
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 = 272.851243250436, Press = -2.44894218656765
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13363.947   -13363.947   -13503.344   -13503.344    269.67341    269.67341    67525.513    67525.513   -741.18881   -741.18881 
   22000   -13359.703   -13359.703   -13501.718   -13501.718    274.73723    274.73723    67411.318    67411.318    848.66774    848.66774 
Loop time of 33.6031 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.571 ns/day, 9.334 hours/ns, 29.759 timesteps/s
41.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.948     | 32.948     | 32.948     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095852   | 0.095852   | 0.095852   |   0.0 |  0.29
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.49733    | 0.49733    | 0.49733    |   0.0 |  1.48
Other   |            | 0.06175    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  581054 ave 581054 max 581054 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581054
Ave neighs/atom = 145.263
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 = 272.839557303492, Press = -0.51360399092214
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13359.703   -13359.703   -13501.718   -13501.718    274.73723    274.73723    67411.318    67411.318    848.66774    848.66774 
   23000   -13361.562   -13361.562   -13503.026   -13503.026    273.67305    273.67305    67518.675    67518.675   -595.49254   -595.49254 
Loop time of 34.4691 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.507 ns/day, 9.575 hours/ns, 29.011 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    | 33.891     | 33.891     | 33.891     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093535   | 0.093535   | 0.093535   |   0.0 |  0.27
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.44302    | 0.44302    | 0.44302    |   0.0 |  1.29
Other   |            | 0.04176    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8194 ave 8194 max 8194 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  582286 ave 582286 max 582286 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 582286
Ave neighs/atom = 145.571
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.763128531318, Press = 0.666970805734528
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13361.562   -13361.562   -13503.026   -13503.026    273.67305    273.67305    67518.675    67518.675   -595.49254   -595.49254 
   24000   -13361.504   -13361.504   -13502.894   -13502.894    273.52841    273.52841    67465.907    67465.907    56.357537    56.357537 
Loop time of 31.8899 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.709 ns/day, 8.858 hours/ns, 31.358 timesteps/s
44.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.312     | 31.312     | 31.312     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13407    | 0.13407    | 0.13407    |   0.0 |  0.42
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.38248    | 0.38248    | 0.38248    |   0.0 |  1.20
Other   |            | 0.0617     |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  580586 ave 580586 max 580586 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 580586
Ave neighs/atom = 145.147
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 = 272.77236297157, Press = -1.21296862588262
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13361.504   -13361.504   -13502.894   -13502.894    273.52841    273.52841    67465.907    67465.907    56.357537    56.357537 
   25000   -13359.348   -13359.348   -13502.209   -13502.209    276.37502    276.37502    67411.578    67411.578    833.24324    833.24324 
Loop time of 34.3943 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.512 ns/day, 9.554 hours/ns, 29.075 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    | 33.807     | 33.807     | 33.807     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073682   | 0.073682   | 0.073682   |   0.0 |  0.21
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.43224    | 0.43224    | 0.43224    |   0.0 |  1.26
Other   |            | 0.08166    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  581178 ave 581178 max 581178 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581178
Ave neighs/atom = 145.294
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 = 272.797018454362, Press = 0.436565300967909
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13359.348   -13359.348   -13502.209   -13502.209    276.37502    276.37502    67411.578    67411.578    833.24324    833.24324 
   26000   -13356.953   -13356.953   -13499.371   -13499.371    275.51585    275.51585    67512.085    67512.085   -274.92188   -274.92188 
Loop time of 32.7676 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.637 ns/day, 9.102 hours/ns, 30.518 timesteps/s
42.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.22      | 32.22      | 32.22      |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1535     | 0.1535     | 0.1535     |   0.0 |  0.47
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.29137    | 0.29137    | 0.29137    |   0.0 |  0.89
Other   |            | 0.1022     |            |       |  0.31

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  582150 ave 582150 max 582150 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 582150
Ave neighs/atom = 145.537
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 = 272.899298456448, Press = 0.0061039282637124
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13356.953   -13356.953   -13499.371   -13499.371    275.51585    275.51585    67512.085    67512.085   -274.92188   -274.92188 
   27000   -13360.216   -13360.216   -13502.457   -13502.457    275.17442    275.17442    67488.899    67488.899    -212.3997    -212.3997 
Loop time of 29.9868 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.881 ns/day, 8.330 hours/ns, 33.348 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    | 29.439     | 29.439     | 29.439     |   0.0 | 98.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13423    | 0.13423    | 0.13423    |   0.0 |  0.45
Output  | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 |   0.0 |  0.00
Modify  | 0.37208    | 0.37208    | 0.37208    |   0.0 |  1.24
Other   |            | 0.04185    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  581192 ave 581192 max 581192 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581192
Ave neighs/atom = 145.298
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 = 272.92293729466, Press = -0.716300161362296
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13360.216   -13360.216   -13502.457   -13502.457    275.17442    275.17442    67488.899    67488.899    -212.3997    -212.3997 
   28000   -13360.718   -13360.718    -13503.22    -13503.22    275.67869    275.67869    67435.648    67435.648    458.74893    458.74893 
Loop time of 31.1987 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.769 ns/day, 8.666 hours/ns, 32.053 timesteps/s
44.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.681     | 30.681     | 30.681     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093245   | 0.093245   | 0.093245   |   0.0 |  0.30
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.38272    | 0.38272    | 0.38272    |   0.0 |  1.23
Other   |            | 0.04187    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  581148 ave 581148 max 581148 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581148
Ave neighs/atom = 145.287
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.023320321794, Press = -0.782869339999996
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13360.718   -13360.718    -13503.22    -13503.22    275.67869    275.67869    67435.648    67435.648    458.74893    458.74893 
   29000   -13358.847   -13358.847   -13500.998   -13500.998    275.00023    275.00023    67467.758    67467.758    277.58788    277.58788 
Loop time of 29.683 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.911 ns/day, 8.245 hours/ns, 33.689 timesteps/s
47.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.044     | 29.044     | 29.044     |   0.0 | 97.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18401    | 0.18401    | 0.18401    |   0.0 |  0.62
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.43289    | 0.43289    | 0.43289    |   0.0 |  1.46
Other   |            | 0.02243    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  581406 ave 581406 max 581406 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581406
Ave neighs/atom = 145.351
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 = 273.010441938621, Press = -0.31909325027361
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -13358.847   -13358.847   -13500.998   -13500.998    275.00023    275.00023    67467.758    67467.758    277.58788    277.58788 
   30000   -13363.151   -13363.151   -13503.047   -13503.047    270.63898    270.63898    67491.234    67491.234   -285.10289   -285.10289 
Loop time of 29.7667 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.903 ns/day, 8.269 hours/ns, 33.595 timesteps/s
46.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.218     | 29.218     | 29.218     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11361    | 0.11361    | 0.11361    |   0.0 |  0.38
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 0.39275    | 0.39275    | 0.39275    |   0.0 |  1.32
Other   |            | 0.04188    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  581584 ave 581584 max 581584 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581584
Ave neighs/atom = 145.396
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 = 273.04051948782, Press = 0.646263887296112
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -13363.151   -13363.151   -13503.047   -13503.047    270.63898    270.63898    67491.234    67491.234   -285.10289   -285.10289 
   31000   -13356.627   -13356.627   -13499.045   -13499.045    275.51756    275.51756    67520.643    67520.643   -218.98318   -218.98318 
Loop time of 28.7324 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.007 ns/day, 7.981 hours/ns, 34.804 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    | 28.207     | 28.207     | 28.207     |   0.0 | 98.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072847   | 0.072847   | 0.072847   |   0.0 |  0.25
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.31061    | 0.31061    | 0.31061    |   0.0 |  1.08
Other   |            | 0.1415     |            |       |  0.49

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  580624 ave 580624 max 580624 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 580624
Ave neighs/atom = 145.156
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 = 273.079101170953, Press = -1.5111768613613
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -13356.627   -13356.627   -13499.045   -13499.045    275.51756    275.51756    67520.643    67520.643   -218.98318   -218.98318 
   32000   -13361.721   -13361.721    -13503.02    -13503.02    273.35152    273.35152    67421.395    67421.395    594.04205    594.04205 
Loop time of 27.4646 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.146 ns/day, 7.629 hours/ns, 36.411 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.959     | 26.959     | 26.959     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15285    | 0.15285    | 0.15285    |   0.0 |  0.56
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.32112    | 0.32112    | 0.32112    |   0.0 |  1.17
Other   |            | 0.03165    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  581226 ave 581226 max 581226 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581226
Ave neighs/atom = 145.306
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 = 273.13059951573, Press = -0.511906804544639
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -13361.721   -13361.721    -13503.02    -13503.02    273.35152    273.35152    67421.395    67421.395    594.04205    594.04205 
   33000    -13353.87    -13353.87   -13497.444   -13497.444    277.75417    277.75417    67510.822    67510.822   -9.4036864   -9.4036864 
Loop time of 27.7852 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.110 ns/day, 7.718 hours/ns, 35.990 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.399     | 27.399     | 27.399     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11339    | 0.11339    | 0.11339    |   0.0 |  0.41
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.23116    | 0.23116    | 0.23116    |   0.0 |  0.83
Other   |            | 0.04157    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  581300 ave 581300 max 581300 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581300
Ave neighs/atom = 145.325
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
67477.6125052347

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0