# 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 4.03203821182251*${_u_distance}
variable latticeconst_converted equal 4.03203821182251*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.03203821182251
Lattice spacing in x,y,z = 4.03204 4.03204 4.03204
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.3204 40.3204 40.3204)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000460863 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_LiuAdams_1998_AlMg__MO_019873715786_000
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 65550.1844172088    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 65550.1844172088/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 65550.1844172088/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 65550.1844172088/(1*1*${_u_distance})
variable      V0_metal equal 65550.1844172088/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 65550.1844172088*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 65550.1844172088 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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 = 8.68
  ghost atom cutoff = 8.68
  binsize = 4.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.68
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13309.008   -13309.008   -13439.864   -13439.864       253.15       253.15    65550.184    65550.184    2132.2428    2132.2428 
    1000   -13173.954   -13173.954   -13305.261   -13305.261    254.02226    254.02226    66468.493    66468.493   -498.07137   -498.07137 
Loop time of 29.8755 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.892 ns/day, 8.299 hours/ns, 33.472 timesteps/s
43.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.364     | 29.364     | 29.364     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12921    | 0.12921    | 0.12921    |   0.0 |  0.43
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.34152    | 0.34152    | 0.34152    |   0.0 |  1.14
Other   |            | 0.04074    |            |       |  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:  704000 ave 704000 max 704000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704000
Ave neighs/atom = 176
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13173.954   -13173.954   -13305.261   -13305.261    254.02226    254.02226    66468.493    66468.493   -498.07137   -498.07137 
    2000   -13180.063   -13180.063   -13311.892   -13311.892    255.03187    255.03187    66426.977    66426.977   -298.39381   -298.39381 
Loop time of 31.6229 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.732 ns/day, 8.784 hours/ns, 31.623 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    | 30.948     | 30.948     | 30.948     |   0.0 | 97.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27061    | 0.27061    | 0.27061    |   0.0 |  0.86
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.36151    | 0.36151    | 0.36151    |   0.0 |  1.14
Other   |            | 0.04296    |            |       |  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:  668940 ave 668940 max 668940 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 668940
Ave neighs/atom = 167.235
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13180.063   -13180.063   -13311.892   -13311.892    255.03187    255.03187    66426.977    66426.977   -298.39381   -298.39381 
    3000   -13181.475   -13181.475   -13312.641   -13312.641    253.74829    253.74829    66403.446    66403.446    58.484337    58.484337 
Loop time of 31.8305 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.714 ns/day, 8.842 hours/ns, 31.416 timesteps/s
42.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.269     | 31.269     | 31.269     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15174    | 0.15174    | 0.15174    |   0.0 |  0.48
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.31897    | 0.31897    | 0.31897    |   0.0 |  1.00
Other   |            | 0.09073    |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  670680 ave 670680 max 670680 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 670680
Ave neighs/atom = 167.67
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13181.475   -13181.475   -13312.641   -13312.641    253.74829    253.74829    66403.446    66403.446    58.484337    58.484337 
    4000   -13176.445   -13176.445   -13308.943   -13308.943     256.3259     256.3259    66465.818    66465.818   -498.75053   -498.75053 
Loop time of 28.8396 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.996 ns/day, 8.011 hours/ns, 34.675 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    | 28.287     | 28.287     | 28.287     |   0.0 | 98.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15181    | 0.15181    | 0.15181    |   0.0 |  0.53
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.34029    | 0.34029    | 0.34029    |   0.0 |  1.18
Other   |            | 0.06089    |            |       |  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:  671012 ave 671012 max 671012 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 671012
Ave neighs/atom = 167.753
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13176.445   -13176.445   -13308.943   -13308.943     256.3259     256.3259    66465.818    66465.818   -498.75053   -498.75053 
    5000   -13183.401   -13183.401   -13310.478   -13310.478    245.84023    245.84023     66485.27     66485.27   -996.59337   -996.59337 
Loop time of 29.3788 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.941 ns/day, 8.161 hours/ns, 34.038 timesteps/s
45.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.914     | 28.914     | 28.914     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13191    | 0.13191    | 0.13191    |   0.0 |  0.45
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.29236    | 0.29236    | 0.29236    |   0.0 |  1.00
Other   |            | 0.04073    |            |       |  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:  670576 ave 670576 max 670576 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 670576
Ave neighs/atom = 167.644
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 = 251.098968003262, Press = 282.753931030303
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13183.401   -13183.401   -13310.478   -13310.478    245.84023    245.84023     66485.27     66485.27   -996.59337   -996.59337 
    6000   -13176.805   -13176.805   -13308.278   -13308.278     254.3425     254.3425    66406.779    66406.779    344.94193    344.94193 
Loop time of 27.4904 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.143 ns/day, 7.636 hours/ns, 36.376 timesteps/s
49.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.88      | 26.88      | 26.88      |   0.0 | 97.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091745   | 0.091745   | 0.091745   |   0.0 |  0.33
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.45708    | 0.45708    | 0.45708    |   0.0 |  1.66
Other   |            | 0.0611     |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  669530 ave 669530 max 669530 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 669530
Ave neighs/atom = 167.382
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 = 253.070699311069, Press = 49.7397142189584
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13176.805   -13176.805   -13308.278   -13308.278     254.3425     254.3425    66406.779    66406.779    344.94193    344.94193 
    7000   -13182.019   -13182.019   -13313.166   -13313.166    253.71309    253.71309    66323.582    66323.582    1221.3319    1221.3319 
Loop time of 26.9003 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.212 ns/day, 7.472 hours/ns, 37.174 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    | 26.331     | 26.331     | 26.331     |   0.0 | 97.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20165    | 0.20165    | 0.20165    |   0.0 |  0.75
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.32641    | 0.32641    | 0.32641    |   0.0 |  1.21
Other   |            | 0.04096    |            |       |  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:  670540 ave 670540 max 670540 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 670540
Ave neighs/atom = 167.635
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 = 252.961268685641, Press = 9.08359148483472
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13182.019   -13182.019   -13313.166   -13313.166    253.71309    253.71309    66323.582    66323.582    1221.3319    1221.3319 
    8000   -13182.118   -13182.118    -13309.15    -13309.15    245.75157    245.75157    66414.138    66414.138    128.68666    128.68666 
Loop time of 26.1833 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.300 ns/day, 7.273 hours/ns, 38.192 timesteps/s
51.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.708     | 25.708     | 25.708     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071461   | 0.071461   | 0.071461   |   0.0 |  0.27
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.36251    | 0.36251    | 0.36251    |   0.0 |  1.38
Other   |            | 0.04109    |            |       |  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:  672694 ave 672694 max 672694 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 672694
Ave neighs/atom = 168.173
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 = 252.885021218106, Press = 1.7667080285427
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13182.118   -13182.118    -13309.15    -13309.15    245.75157    245.75157    66414.138    66414.138    128.68666    128.68666 
    9000   -13177.668   -13177.668    -13308.31    -13308.31    252.73632    252.73632    66483.708    66483.708   -707.03733   -707.03733 
Loop time of 23.551 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.669 ns/day, 6.542 hours/ns, 42.461 timesteps/s
56.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.196     | 23.196     | 23.196     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11152    | 0.11152    | 0.11152    |   0.0 |  0.47
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.20533    | 0.20533    | 0.20533    |   0.0 |  0.87
Other   |            | 0.03789    |            |       |  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:  670290 ave 670290 max 670290 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 670290
Ave neighs/atom = 167.572
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 = 252.546441542304, Press = 4.22259813561051
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13177.668   -13177.668    -13308.31    -13308.31    252.73632    252.73632    66483.708    66483.708   -707.03733   -707.03733 
   10000   -13182.656   -13182.656   -13312.705   -13312.705    251.58832    251.58832    66458.615    66458.615   -653.34307   -653.34307 
Loop time of 25.7957 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.349 ns/day, 7.165 hours/ns, 38.766 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    | 25.355     | 25.355     | 25.355     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13215    | 0.13215    | 0.13215    |   0.0 |  0.51
Output  | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 |   0.0 |  0.00
Modify  | 0.26776    | 0.26776    | 0.26776    |   0.0 |  1.04
Other   |            | 0.04097    |            |       |  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:  669198 ave 669198 max 669198 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 669198
Ave neighs/atom = 167.299
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 = 252.557449542237, Press = 8.78163041742631
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13182.656   -13182.656   -13312.705   -13312.705    251.58832    251.58832    66458.615    66458.615   -653.34307   -653.34307 
   11000   -13177.599   -13177.599   -13310.849   -13310.849    257.78024    257.78024    66323.132    66323.132    1198.2458    1198.2458 
Loop time of 25.8067 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.348 ns/day, 7.169 hours/ns, 38.750 timesteps/s
52.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.405     | 25.405     | 25.405     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093233   | 0.093233   | 0.093233   |   0.0 |  0.36
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.26796    | 0.26796    | 0.26796    |   0.0 |  1.04
Other   |            | 0.04086    |            |       |  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:  670658 ave 670658 max 670658 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 670658
Ave neighs/atom = 167.665
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.787741276015, Press = 6.98650004598588
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13177.599   -13177.599   -13310.849   -13310.849    257.78024    257.78024    66323.132    66323.132    1198.2458    1198.2458 
   12000   -13180.433   -13180.433   -13311.469   -13311.469    253.49756    253.49756    66391.175    66391.175    350.55093    350.55093 
Loop time of 39.2291 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.202 ns/day, 10.897 hours/ns, 25.491 timesteps/s
34.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.558     | 38.558     | 38.558     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15272    | 0.15272    | 0.15272    |   0.0 |  0.39
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.49701    | 0.49701    | 0.49701    |   0.0 |  1.27
Other   |            | 0.02092    |            |       |  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:  671984 ave 671984 max 671984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 671984
Ave neighs/atom = 167.996
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 = 252.907458634421, Press = -0.915426951958452
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13180.433   -13180.433   -13311.469   -13311.469    253.49756    253.49756    66391.175    66391.175    350.55093    350.55093 
   13000   -13178.009   -13178.009   -13308.732   -13308.732    252.89148    252.89148    66429.224    66429.224   -9.4649877   -9.4649877 
Loop time of 41.1285 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.101 ns/day, 11.425 hours/ns, 24.314 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    | 40.448     | 40.448     | 40.448     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17825    | 0.17825    | 0.17825    |   0.0 |  0.43
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.44132    | 0.44132    | 0.44132    |   0.0 |  1.07
Other   |            | 0.06123    |            |       |  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:  671278 ave 671278 max 671278 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 671278
Ave neighs/atom = 167.82
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 = 252.927595415944, Press = 2.2944759558857
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13178.009   -13178.009   -13308.732   -13308.732    252.89148    252.89148    66429.224    66429.224   -9.4649877   -9.4649877 
   14000   -13182.634   -13182.634   -13311.215   -13311.215    248.74781    248.74781    66382.883    66382.883    469.41466    469.41466 
Loop time of 44.805 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.928 ns/day, 12.446 hours/ns, 22.319 timesteps/s
30.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.004     | 44.004     | 44.004     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22896    | 0.22896    | 0.22896    |   0.0 |  0.51
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.51089    | 0.51089    | 0.51089    |   0.0 |  1.14
Other   |            | 0.06101    |            |       |  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:  670784 ave 670784 max 670784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 670784
Ave neighs/atom = 167.696
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 = 252.945480212678, Press = 2.70117498458847
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13182.634   -13182.634   -13311.215   -13311.215    248.74781    248.74781    66382.883    66382.883    469.41466    469.41466 
   15000   -13177.097   -13177.097   -13307.941   -13307.941    253.12758    253.12758    66397.727    66397.727    548.43015    548.43015 
Loop time of 46.1932 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.870 ns/day, 12.831 hours/ns, 21.648 timesteps/s
29.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.304     | 45.304     | 45.304     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2649     | 0.2649     | 0.2649     |   0.0 |  0.57
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.5826     | 0.5826     | 0.5826     |   0.0 |  1.26
Other   |            | 0.04187    |            |       |  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:  671784 ave 671784 max 671784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 671784
Ave neighs/atom = 167.946
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 = 252.977220057537, Press = 0.613575731577603
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13177.097   -13177.097   -13307.941   -13307.941    253.12758    253.12758    66397.727    66397.727    548.43015    548.43015 
   16000   -13182.774   -13182.774     -13312.2     -13312.2    250.38305    250.38305    66480.157    66480.157   -1003.8975   -1003.8975 
Loop time of 45.0107 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.920 ns/day, 12.503 hours/ns, 22.217 timesteps/s
30.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.216     | 44.216     | 44.216     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13342    | 0.13342    | 0.13342    |   0.0 |  0.30
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.52968    | 0.52968    | 0.52968    |   0.0 |  1.18
Other   |            | 0.1313     |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  670930 ave 670930 max 670930 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 670930
Ave neighs/atom = 167.732
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 = 252.905663150989, Press = -1.63417834804615
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13182.774   -13182.774     -13312.2     -13312.2    250.38305    250.38305    66480.157    66480.157   -1003.8975   -1003.8975 
   17000   -13175.818   -13175.818   -13309.088   -13309.088    257.81927    257.81927    66506.417    66506.417   -1045.7593   -1045.7593 
Loop time of 48.9401 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.765 ns/day, 13.594 hours/ns, 20.433 timesteps/s
28.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.124     | 48.124     | 48.124     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18321    | 0.18321    | 0.18321    |   0.0 |  0.37
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.56347    | 0.56347    | 0.56347    |   0.0 |  1.15
Other   |            | 0.06917    |            |       |  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:  670034 ave 670034 max 670034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 670034
Ave neighs/atom = 167.508
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 = 252.96897390621, Press = 3.58930573226566
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13175.818   -13175.818   -13309.088   -13309.088    257.81927    257.81927    66506.417    66506.417   -1045.7593   -1045.7593 
   18000   -13180.125   -13180.125   -13311.351   -13311.351    253.86437    253.86437    66405.553    66405.553    254.74065    254.74065 
Loop time of 46.583 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.855 ns/day, 12.940 hours/ns, 21.467 timesteps/s
29.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.864     | 45.864     | 45.864     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16309    | 0.16309    | 0.16309    |   0.0 |  0.35
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.4948     | 0.4948     | 0.4948     |   0.0 |  1.06
Other   |            | 0.06127    |            |       |  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:  669296 ave 669296 max 669296 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 669296
Ave neighs/atom = 167.324
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 = 253.108606557861, Press = 2.53282175288994
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13180.125   -13180.125   -13311.351   -13311.351    253.86437    253.86437    66405.553    66405.553    254.74065    254.74065 
   19000   -13177.376   -13177.376   -13307.535   -13307.535    251.80253    251.80253    66414.835    66414.835     153.9261     153.9261 
Loop time of 45.0874 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.916 ns/day, 12.524 hours/ns, 22.179 timesteps/s
30.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.259     | 44.259     | 44.259     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16329    | 0.16329    | 0.16329    |   0.0 |  0.36
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.60401    | 0.60401    | 0.60401    |   0.0 |  1.34
Other   |            | 0.06152    |            |       |  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:  670878 ave 670878 max 670878 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 670878
Ave neighs/atom = 167.72
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 = 253.121073847796, Press = 0.543560678756952
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13177.376   -13177.376   -13307.535   -13307.535    251.80253    251.80253    66414.835    66414.835     153.9261     153.9261 
   20000   -13180.245   -13180.245   -13312.701   -13312.701    256.24484    256.24484    66451.279    66451.279    -544.2014    -544.2014 
Loop time of 47.162 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.832 ns/day, 13.101 hours/ns, 21.204 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    | 45.973     | 45.973     | 45.973     |   0.0 | 97.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.37364    | 0.37364    | 0.37364    |   0.0 |  0.79
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.7636     | 0.7636     | 0.7636     |   0.0 |  1.62
Other   |            | 0.05156    |            |       |  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:  670258 ave 670258 max 670258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 670258
Ave neighs/atom = 167.565
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.124446419947, Press = 1.37890478435136
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13180.245   -13180.245   -13312.701   -13312.701    256.24484    256.24484    66451.279    66451.279    -544.2014    -544.2014 
   21000    -13179.81    -13179.81   -13311.241   -13311.241    254.26195    254.26195    66398.025    66398.025    274.09165    274.09165 
Loop time of 47.7255 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.810 ns/day, 13.257 hours/ns, 20.953 timesteps/s
28.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.973     | 46.973     | 46.973     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17338    | 0.17338    | 0.17338    |   0.0 |  0.36
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.53724    | 0.53724    | 0.53724    |   0.0 |  1.13
Other   |            | 0.04159    |            |       |  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:  670426 ave 670426 max 670426 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 670426
Ave neighs/atom = 167.607
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 = 253.232675898488, Press = 2.40782991851499
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000    -13179.81    -13179.81   -13311.241   -13311.241    254.26195    254.26195    66398.025    66398.025    274.09165    274.09165 
   22000   -13178.767   -13178.767   -13308.479   -13308.479    250.93672    250.93672    66296.449    66296.449    1727.9992    1727.9992 
Loop time of 43.4668 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.988 ns/day, 12.074 hours/ns, 23.006 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    | 42.818     | 42.818     | 42.818     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12327    | 0.12327    | 0.12327    |   0.0 |  0.28
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.44365    | 0.44365    | 0.44365    |   0.0 |  1.02
Other   |            | 0.0815     |            |       |  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:  671306 ave 671306 max 671306 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 671306
Ave neighs/atom = 167.827
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 = 253.227264897232, Press = 1.34050220792495
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13178.767   -13178.767   -13308.479   -13308.479    250.93672    250.93672    66296.449    66296.449    1727.9992    1727.9992 
   23000   -13182.279   -13182.279   -13312.122   -13312.122    251.19086    251.19086    66412.303    66412.303   -3.3789779   -3.3789779 
Loop time of 44.1108 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.959 ns/day, 12.253 hours/ns, 22.670 timesteps/s
30.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.314     | 43.314     | 43.314     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19304    | 0.19304    | 0.19304    |   0.0 |  0.44
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.54214    | 0.54214    | 0.54214    |   0.0 |  1.23
Other   |            | 0.06147    |            |       |  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:  671882 ave 671882 max 671882 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 671882
Ave neighs/atom = 167.97
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 = 253.192095909501, Press = -0.694557489498867
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13182.279   -13182.279   -13312.122   -13312.122    251.19086    251.19086    66412.303    66412.303   -3.3789779   -3.3789779 
   24000   -13176.972   -13176.972   -13309.471   -13309.471    256.32798    256.32798     66485.14     66485.14   -756.88407   -756.88407 
Loop time of 41.905 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.062 ns/day, 11.640 hours/ns, 23.863 timesteps/s
32.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.287     | 41.287     | 41.287     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13364    | 0.13364    | 0.13364    |   0.0 |  0.32
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.38983    | 0.38983    | 0.38983    |   0.0 |  0.93
Other   |            | 0.09485    |            |       |  0.23

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:  671058 ave 671058 max 671058 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 671058
Ave neighs/atom = 167.764
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 = 253.088950059116, Press = 1.30007565962524
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13176.972   -13176.972   -13309.471   -13309.471    256.32798    256.32798     66485.14     66485.14   -756.88407   -756.88407 
   25000   -13180.431   -13180.431   -13309.827   -13309.827    250.32365    250.32365    66412.493    66412.493    155.87185    155.87185 
Loop time of 42.2336 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.046 ns/day, 11.732 hours/ns, 23.678 timesteps/s
32.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.387     | 41.387     | 41.387     |   0.0 | 97.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22229    | 0.22229    | 0.22229    |   0.0 |  0.53
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.58225    | 0.58225    | 0.58225    |   0.0 |  1.38
Other   |            | 0.04225    |            |       |  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:  669826 ave 669826 max 669826 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 669826
Ave neighs/atom = 167.457
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 = 253.140839796624, Press = 1.77176879700838
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13180.431   -13180.431   -13309.827   -13309.827    250.32365    250.32365    66412.493    66412.493    155.87185    155.87185 
   26000   -13175.804   -13175.804   -13309.951   -13309.951    259.51579    259.51579    66388.935    66388.935    553.16499    553.16499 
Loop time of 44.3528 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.948 ns/day, 12.320 hours/ns, 22.546 timesteps/s
30.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.572     | 43.572     | 43.572     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12323    | 0.12323    | 0.12323    |   0.0 |  0.28
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.63324    | 0.63324    | 0.63324    |   0.0 |  1.43
Other   |            | 0.0244     |            |       |  0.06

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:  670922 ave 670922 max 670922 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 670922
Ave neighs/atom = 167.731
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
66422.0772114373

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0