# 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 4.032082033157349*${_u_distance}
variable latticeconst_converted equal 4.032082033157349*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.03208203315735
Lattice spacing in x,y,z = 4.03208 4.03208 4.03208
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.3208 40.3208 40.3208)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000374079 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_ErcolessiAdams_1994_Al__MO_123629422045_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 65552.3216944234    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 65552.3216944234/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 65552.3216944234/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 65552.3216944234/(1*1*${_u_distance})
variable      V0_metal equal 65552.3216944234/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 65552.3216944234*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 65552.3216944234 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 = 7.55805
  ghost atom cutoff = 7.55805
  binsize = 3.77903, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.55805
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13298.806   -13298.806       -13440       -13440       273.15       273.15    65552.322    65552.322     2300.601     2300.601 
    1000   -13151.045   -13151.045   -13301.719   -13301.719     291.4898     291.4898    66339.257    66339.257    1110.4146    1110.4146 
Loop time of 31.103 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.778 ns/day, 8.640 hours/ns, 32.151 timesteps/s
27.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.298     | 30.298     | 30.298     |   0.0 | 97.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099047   | 0.099047   | 0.099047   |   0.0 |  0.32
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.65536    | 0.65536    | 0.65536    |   0.0 |  2.11
Other   |            | 0.05015    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  536000 ave 536000 max 536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13151.045   -13151.045   -13301.719   -13301.719     291.4898     291.4898    66339.257    66339.257    1110.4146    1110.4146 
    2000   -13159.548   -13159.548   -13300.109   -13300.109     271.9244     271.9244    66389.388    66389.388    222.58539    222.58539 
Loop time of 34.7431 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.487 ns/day, 9.651 hours/ns, 28.783 timesteps/s
24.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.675     | 33.675     | 33.675     |   0.0 | 96.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16286    | 0.16286    | 0.16286    |   0.0 |  0.47
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.885      | 0.885      | 0.885      |   0.0 |  2.55
Other   |            | 0.01984    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  429752 ave 429752 max 429752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 429752
Ave neighs/atom = 107.438
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13159.548   -13159.548   -13300.109   -13300.109     271.9244     271.9244    66389.388    66389.388    222.58539    222.58539 
    3000   -13158.826   -13158.826   -13300.281   -13300.281    273.65383    273.65383     66425.83     66425.83   -323.28992   -323.28992 
Loop time of 34.0485 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.538 ns/day, 9.458 hours/ns, 29.370 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.168     | 33.168     | 33.168     |   0.0 | 97.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12868    | 0.12868    | 0.12868    |   0.0 |  0.38
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.70212    | 0.70212    | 0.70212    |   0.0 |  2.06
Other   |            | 0.04961    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  428626 ave 428626 max 428626 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428626
Ave neighs/atom = 107.156
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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13158.826   -13158.826   -13300.281   -13300.281    273.65383    273.65383     66425.83     66425.83   -323.28992   -323.28992 
    4000    -13155.36    -13155.36   -13296.916   -13296.916    273.85044    273.85044    66429.231    66429.231   -49.941653   -49.941653 
Loop time of 33.6408 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.568 ns/day, 9.345 hours/ns, 29.726 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.802     | 32.802     | 32.802     |   0.0 | 97.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18845    | 0.18845    | 0.18845    |   0.0 |  0.56
Output  | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 |   0.0 |  0.00
Modify  | 0.60115    | 0.60115    | 0.60115    |   0.0 |  1.79
Other   |            | 0.04939    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  428440 ave 428440 max 428440 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428440
Ave neighs/atom = 107.11
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -13155.36    -13155.36   -13296.916   -13296.916    273.85044    273.85044    66429.231    66429.231   -49.941653   -49.941653 
    5000   -13160.913   -13160.913    -13299.69    -13299.69     268.4732     268.4732     66388.42     66388.42    159.89621    159.89621 
Loop time of 33.8669 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.551 ns/day, 9.407 hours/ns, 29.527 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.106     | 33.106     | 33.106     |   0.0 | 97.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15893    | 0.15893    | 0.15893    |   0.0 |  0.47
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.55235    | 0.55235    | 0.55235    |   0.0 |  1.63
Other   |            | 0.04958    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  427882 ave 427882 max 427882 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 427882
Ave neighs/atom = 106.971
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 = 270.0609085051, Press = 41.0207926308957
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13160.913   -13160.913    -13299.69    -13299.69     268.4732     268.4732     66388.42     66388.42    159.89621    159.89621 
    6000   -13155.574   -13155.574   -13298.769   -13298.769    277.02076    277.02076    66388.542    66388.542    272.90387    272.90387 
Loop time of 33.9831 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.542 ns/day, 9.440 hours/ns, 29.426 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.199     | 33.199     | 33.199     |   0.0 | 97.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12868    | 0.12868    | 0.12868    |   0.0 |  0.38
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.6058     | 0.6058     | 0.6058     |   0.0 |  1.78
Other   |            | 0.04949    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  428616 ave 428616 max 428616 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428616
Ave neighs/atom = 107.154
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 = 273.061835645382, Press = -15.8731669169716
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13155.574   -13155.574   -13298.769   -13298.769    277.02076    277.02076    66388.542    66388.542    272.90387    272.90387 
    7000   -13158.724   -13158.724   -13302.151   -13302.151    277.47032    277.47032    66296.338    66296.338    1288.1294    1288.1294 
Loop time of 34.1905 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.527 ns/day, 9.497 hours/ns, 29.248 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.242     | 33.242     | 33.242     |   0.0 | 97.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15927    | 0.15927    | 0.15927    |   0.0 |  0.47
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.70977    | 0.70977    | 0.70977    |   0.0 |  2.08
Other   |            | 0.07965    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  428910 ave 428910 max 428910 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428910
Ave neighs/atom = 107.228
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 = 272.913808364249, Press = -9.27050487517036
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13158.724   -13158.724   -13302.151   -13302.151    277.47032    277.47032    66296.338    66296.338    1288.1294    1288.1294 
    8000   -13156.696   -13156.696   -13299.006   -13299.006    275.30906    275.30906    66316.716    66316.716    1137.1441    1137.1441 
Loop time of 34.1957 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.527 ns/day, 9.499 hours/ns, 29.243 timesteps/s
25.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.037     | 33.037     | 33.037     |   0.0 | 96.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15916    | 0.15916    | 0.15916    |   0.0 |  0.47
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.92015    | 0.92015    | 0.92015    |   0.0 |  2.69
Other   |            | 0.07979    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  430678 ave 430678 max 430678 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 430678
Ave neighs/atom = 107.669
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 = 272.903077638568, Press = 4.08120950514302
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13156.696   -13156.696   -13299.006   -13299.006    275.30906    275.30906    66316.716    66316.716    1137.1441    1137.1441 
    9000    -13159.09    -13159.09   -13299.555   -13299.555    271.73812    271.73812    66373.406    66373.406    555.33962    555.33962 
Loop time of 33.1659 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.605 ns/day, 9.213 hours/ns, 30.151 timesteps/s
25.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.293     | 32.293     | 32.293     |   0.0 | 97.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12852    | 0.12852    | 0.12852    |   0.0 |  0.39
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.69507    | 0.69507    | 0.69507    |   0.0 |  2.10
Other   |            | 0.0496     |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  430748 ave 430748 max 430748 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 430748
Ave neighs/atom = 107.687
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 = 273.173625244872, Press = 2.85387253749847
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -13159.09    -13159.09   -13299.555   -13299.555    271.73812    271.73812    66373.406    66373.406    555.33962    555.33962 
   10000   -13157.389   -13157.389   -13300.486   -13300.486    276.83117    276.83117    66386.426    66386.426    409.36032    409.36032 
Loop time of 33.2728 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.597 ns/day, 9.242 hours/ns, 30.055 timesteps/s
25.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.539     | 32.539     | 32.539     |   0.0 | 97.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1087     | 0.1087     | 0.1087     |   0.0 |  0.33
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.48521    | 0.48521    | 0.48521    |   0.0 |  1.46
Other   |            | 0.1398     |            |       |  0.42

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  429136 ave 429136 max 429136 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 429136
Ave neighs/atom = 107.284
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.915627332104, Press = 4.5466070287131
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13157.389   -13157.389   -13300.486   -13300.486    276.83117    276.83117    66386.426    66386.426    409.36032    409.36032 
   11000   -13161.957   -13161.957   -13300.672   -13300.672     268.3533     268.3533    66388.935    66388.935     227.4938     227.4938 
Loop time of 33.9125 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.548 ns/day, 9.420 hours/ns, 29.488 timesteps/s
25.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.948     | 32.948     | 32.948     |   0.0 | 97.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23926    | 0.23926    | 0.23926    |   0.0 |  0.71
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.70585    | 0.70585    | 0.70585    |   0.0 |  2.08
Other   |            | 0.01976    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  428590 ave 428590 max 428590 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428590
Ave neighs/atom = 107.147
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 = 272.788074083887, Press = 3.63062721864613
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13161.957   -13161.957   -13300.672   -13300.672     268.3533     268.3533    66388.935    66388.935     227.4938     227.4938 
   12000    -13156.73    -13156.73   -13295.687   -13295.687    268.82223    268.82223    66434.449    66434.449    -100.3464    -100.3464 
Loop time of 33.253 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.598 ns/day, 9.237 hours/ns, 30.073 timesteps/s
25.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.381     | 32.381     | 32.381     |   0.0 | 97.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17091    | 0.17091    | 0.17091    |   0.0 |  0.51
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.57129    | 0.57129    | 0.57129    |   0.0 |  1.72
Other   |            | 0.13       |            |       |  0.39

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  428768 ave 428768 max 428768 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428768
Ave neighs/atom = 107.192
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 = 272.578584812458, Press = 2.24152228373317
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -13156.73    -13156.73   -13295.687   -13295.687    268.82223    268.82223    66434.449    66434.449    -100.3464    -100.3464 
   13000   -13159.485   -13159.485   -13300.306   -13300.306     272.4277     272.4277    66458.355    66458.355   -609.58721   -609.58721 
Loop time of 33.3466 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.591 ns/day, 9.263 hours/ns, 29.988 timesteps/s
25.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.48      | 32.48      | 32.48      |   0.0 | 97.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10874    | 0.10874    | 0.10874    |   0.0 |  0.33
Output  | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 |   0.0 |  0.00
Modify  | 0.61777    | 0.61777    | 0.61777    |   0.0 |  1.85
Other   |            | 0.1398     |            |       |  0.42

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  428060 ave 428060 max 428060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428060
Ave neighs/atom = 107.015
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 = 272.603203321306, Press = 0.359528426737878
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13159.485   -13159.485   -13300.306   -13300.306     272.4277     272.4277    66458.355    66458.355   -609.58721   -609.58721 
   14000    -13157.27    -13157.27   -13298.598   -13298.598    273.40907    273.40907    66487.097    66487.097   -880.27665   -880.27665 
Loop time of 32.4455 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.663 ns/day, 9.013 hours/ns, 30.821 timesteps/s
26.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.573     | 31.573     | 31.573     |   0.0 | 97.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13875    | 0.13875    | 0.13875    |   0.0 |  0.43
Output  | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 |   0.0 |  0.00
Modify  | 0.57445    | 0.57445    | 0.57445    |   0.0 |  1.77
Other   |            | 0.1597     |            |       |  0.49

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  427512 ave 427512 max 427512 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 427512
Ave neighs/atom = 106.878
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 = 272.841049326732, Press = -3.54587904856421
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    -13157.27    -13157.27   -13298.598   -13298.598    273.40907    273.40907    66487.097    66487.097   -880.27665   -880.27665 
   15000   -13156.022   -13156.022   -13298.887   -13298.887    276.38178    276.38178    66465.166    66465.166   -521.16223   -521.16223 
Loop time of 33.0716 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.613 ns/day, 9.187 hours/ns, 30.237 timesteps/s
25.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.254     | 32.254     | 32.254     |   0.0 | 97.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14873    | 0.14873    | 0.14873    |   0.0 |  0.45
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.46742    | 0.46742    | 0.46742    |   0.0 |  1.41
Other   |            | 0.2018     |            |       |  0.61

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  426784 ave 426784 max 426784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426784
Ave neighs/atom = 106.696
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 = 272.893814130871, Press = -4.19020387142174
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13156.022   -13156.022   -13298.887   -13298.887    276.38178    276.38178    66465.166    66465.166   -521.16223   -521.16223 
   16000   -13156.966   -13156.966   -13298.763   -13298.763      274.317      274.317    66414.983    66414.983   -1.4593229   -1.4593229 
Loop time of 32.298 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.675 ns/day, 8.972 hours/ns, 30.962 timesteps/s
26.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.548     | 31.548     | 31.548     |   0.0 | 97.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11245    | 0.11245    | 0.11245    |   0.0 |  0.35
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.61774    | 0.61774    | 0.61774    |   0.0 |  1.91
Other   |            | 0.01977    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  427538 ave 427538 max 427538 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 427538
Ave neighs/atom = 106.885
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 = 273.102245000622, Press = -2.66317509975205
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13156.966   -13156.966   -13298.763   -13298.763      274.317      274.317    66414.983    66414.983   -1.4593229   -1.4593229 
   17000   -13159.257   -13159.257    -13299.49    -13299.49    271.29003    271.29003    66398.935    66398.935    165.08014    165.08014 
Loop time of 30.9713 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.790 ns/day, 8.603 hours/ns, 32.288 timesteps/s
27.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.121     | 30.121     | 30.121     |   0.0 | 97.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18328    | 0.18328    | 0.18328    |   0.0 |  0.59
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.62722    | 0.62722    | 0.62722    |   0.0 |  2.03
Other   |            | 0.04025    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  428096 ave 428096 max 428096 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428096
Ave neighs/atom = 107.024
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 = 273.205214033069, Press = -0.654496756808545
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13159.257   -13159.257    -13299.49    -13299.49    271.29003    271.29003    66398.935    66398.935    165.08014    165.08014 
   18000   -13154.687   -13154.687   -13298.558   -13298.558    278.32731    278.32731    66380.089    66380.089    533.84788    533.84788 
Loop time of 32.4467 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.663 ns/day, 9.013 hours/ns, 30.820 timesteps/s
26.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.441     | 31.441     | 31.441     |   0.0 | 96.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19295    | 0.19295    | 0.19295    |   0.0 |  0.59
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.73309    | 0.73309    | 0.73309    |   0.0 |  2.26
Other   |            | 0.0798     |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  428566 ave 428566 max 428566 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428566
Ave neighs/atom = 107.141
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 = 273.303664702213, Press = 0.392964857471781
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13154.687   -13154.687   -13298.558   -13298.558    278.32731    278.32731    66380.089    66380.089    533.84788    533.84788 
   19000   -13155.424   -13155.424   -13297.565   -13297.565    274.98182    274.98182     66390.28     66390.28     440.0048     440.0048 
Loop time of 33.3101 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.594 ns/day, 9.253 hours/ns, 30.021 timesteps/s
25.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.345     | 32.345     | 32.345     |   0.0 | 97.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15857    | 0.15857    | 0.15857    |   0.0 |  0.48
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.72674    | 0.72674    | 0.72674    |   0.0 |  2.18
Other   |            | 0.07955    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  428822 ave 428822 max 428822 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428822
Ave neighs/atom = 107.206
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 = 273.289756282481, Press = 0.706352914328606
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13155.424   -13155.424   -13297.565   -13297.565    274.98182    274.98182     66390.28     66390.28     440.0048     440.0048 
   20000   -13160.279   -13160.279   -13299.762   -13299.762    269.83855    269.83855    66384.443    66384.443    250.22981    250.22981 
Loop time of 32.4532 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.662 ns/day, 9.015 hours/ns, 30.814 timesteps/s
26.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.47      | 31.47      | 31.47      |   0.0 | 96.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24881    | 0.24881    | 0.24881    |   0.0 |  0.77
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.64432    | 0.64432    | 0.64432    |   0.0 |  1.99
Other   |            | 0.08966    |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  429158 ave 429158 max 429158 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 429158
Ave neighs/atom = 107.29
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 = 273.176432004794, Press = 0.972095645224552
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13160.279   -13160.279   -13299.762   -13299.762    269.83855    269.83855    66384.443    66384.443    250.22981    250.22981 
   21000   -13153.409   -13153.409   -13297.425   -13297.425    278.60951    278.60951    66416.505    66416.505    161.83674    161.83674 
Loop time of 31.5522 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.738 ns/day, 8.765 hours/ns, 31.693 timesteps/s
26.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.684     | 30.684     | 30.684     |   0.0 | 97.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13015    | 0.13015    | 0.13015    |   0.0 |  0.41
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.62761    | 0.62761    | 0.62761    |   0.0 |  1.99
Other   |            | 0.11       |            |       |  0.35

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  429226 ave 429226 max 429226 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 429226
Ave neighs/atom = 107.306
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 = 273.199395670055, Press = 0.963520909422588
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13153.409   -13153.409   -13297.425   -13297.425    278.60951    278.60951    66416.505    66416.505    161.83674    161.83674 
   22000     -13160.3     -13160.3   -13301.283   -13301.283    272.74088    272.74088    66450.209    66450.209   -554.91934   -554.91934 
Loop time of 30.3279 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.849 ns/day, 8.424 hours/ns, 32.973 timesteps/s
27.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.673     | 29.673     | 29.673     |   0.0 | 97.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18872    | 0.18872    | 0.18872    |   0.0 |  0.62
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.44691    | 0.44691    | 0.44691    |   0.0 |  1.47
Other   |            | 0.01941    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  428616 ave 428616 max 428616 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428616
Ave neighs/atom = 107.154
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 = 273.233496161048, Press = 0.767548164556451
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000     -13160.3     -13160.3   -13301.283   -13301.283    272.74088    272.74088    66450.209    66450.209   -554.91934   -554.91934 
   23000   -13157.005   -13157.005   -13295.724   -13295.724    268.36093    268.36093    66503.023    66503.023   -905.30698   -905.30698 
Loop time of 26.9792 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.202 ns/day, 7.494 hours/ns, 37.066 timesteps/s
31.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.418     | 26.418     | 26.418     |   0.0 | 97.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13836    | 0.13836    | 0.13836    |   0.0 |  0.51
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.40359    | 0.40359    | 0.40359    |   0.0 |  1.50
Other   |            | 0.01938    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  427638 ave 427638 max 427638 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 427638
Ave neighs/atom = 106.909
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
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
66416.5814034218

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0