# 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 2.855312585830688*${_u_distance}
variable latticeconst_converted equal 2.855312585830688*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.85531258583069
Lattice spacing in x,y,z = 2.85531 2.85531 2.85531
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (28.5531 28.5531 28.5531)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000286818 secs

variable mass_converted equal 55.845*${_u_mass}
variable mass_converted equal 55.845*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_005
pair_coeff    * * Fe
mass          1 ${mass_converted}
mass          1 55.845

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23278.8208966776    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23278.8208966776/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23278.8208966776/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23278.8208966776/(1*1*${_u_distance})
variable      V0_metal equal 23278.8208966776/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23278.8208966776*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23278.8208966776 Angstroms^3

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

variable temp_converted equal 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 273.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.956 | 4.956 | 4.956 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -7955.3851   -7955.3851   -8025.9646   -8025.9646       273.15       273.15    23278.821    23278.821     3238.349     3238.349 
    1000   -7881.6604   -7881.6604   -7945.8761   -7945.8761     248.5217     248.5217    23416.739    23416.739   -2223.4302   -2223.4302 
Loop time of 42.6968 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.024 ns/day, 11.860 hours/ns, 23.421 timesteps/s
26.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.266     | 42.266     | 42.266     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087083   | 0.087083   | 0.087083   |   0.0 |  0.20
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.29994    | 0.29994    | 0.29994    |   0.0 |  0.70
Other   |            | 0.0442     |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  456000 ave 456000 max 456000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 456000
Ave neighs/atom = 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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -7881.6604   -7881.6604   -7945.8761   -7945.8761     248.5217     248.5217    23416.739    23416.739   -2223.4302   -2223.4302 
    2000   -7881.1172   -7881.1172   -7952.1135   -7952.1135    274.76334    274.76334    23408.591    23408.591   -2338.2727   -2338.2727 
Loop time of 40.682 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.124 ns/day, 11.301 hours/ns, 24.581 timesteps/s
27.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.332     | 40.332     | 40.332     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088742   | 0.088742   | 0.088742   |   0.0 |  0.22
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.18754    | 0.18754    | 0.18754    |   0.0 |  0.46
Other   |            | 0.07373    |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5652 ave 5652 max 5652 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:  433596 ave 433596 max 433596 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 433596
Ave neighs/atom = 216.798
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) = 4.958 | 4.958 | 4.958 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -7881.1172   -7881.1172   -7952.1135   -7952.1135    274.76334    274.76334    23408.591    23408.591   -2338.2727   -2338.2727 
    3000   -7882.3883   -7882.3883   -7948.7381   -7948.7381    256.78043    256.78043    23376.233    23376.233    185.15525    185.15525 
Loop time of 39.803 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.171 ns/day, 11.056 hours/ns, 25.124 timesteps/s
28.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.275     | 39.275     | 39.275     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15548    | 0.15548    | 0.15548    |   0.0 |  0.39
Output  | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 |   0.0 |  0.00
Modify  | 0.35892    | 0.35892    | 0.35892    |   0.0 |  0.90
Other   |            | 0.01391    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5590 ave 5590 max 5590 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:  434106 ave 434106 max 434106 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 434106
Ave neighs/atom = 217.053
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) = 4.958 | 4.958 | 4.958 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -7882.3883   -7882.3883   -7948.7381   -7948.7381    256.78043    256.78043    23376.233    23376.233    185.15525    185.15525 
    4000   -7880.5035   -7880.5035   -7951.4528   -7951.4528    274.58121    274.58121    23383.925    23383.925    21.100175    21.100175 
Loop time of 42.2191 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.046 ns/day, 11.728 hours/ns, 23.686 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    | 41.603     | 41.603     | 41.603     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14023    | 0.14023    | 0.14023    |   0.0 |  0.33
Output  | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 |   0.0 |  0.00
Modify  | 0.43073    | 0.43073    | 0.43073    |   0.0 |  1.02
Other   |            | 0.045      |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5650 ave 5650 max 5650 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:  436294 ave 436294 max 436294 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 436294
Ave neighs/atom = 218.147
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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -7880.5035   -7880.5035   -7951.4528   -7951.4528    274.58121    274.58121    23383.925    23383.925    21.100175    21.100175 
    5000   -7882.8074   -7882.8074   -7952.8923   -7952.8923    271.23579    271.23579    23410.281    23410.281   -1725.4086   -1725.4086 
Loop time of 41.4563 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.084 ns/day, 11.516 hours/ns, 24.122 timesteps/s
28.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.795     | 40.795     | 40.795     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23732    | 0.23732    | 0.23732    |   0.0 |  0.57
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.35995    | 0.35995    | 0.35995    |   0.0 |  0.87
Other   |            | 0.06428    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5667 ave 5667 max 5667 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:  435518 ave 435518 max 435518 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 435518
Ave neighs/atom = 217.759
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 = 273.562087031814, Press = 247.368668033601
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -7882.8074   -7882.8074   -7952.8923   -7952.8923    271.23579    271.23579    23410.281    23410.281   -1725.4086   -1725.4086 
    6000    -7879.969    -7879.969   -7949.9042   -7949.9042     270.6567     270.6567    23377.007    23377.007    136.89199    136.89199 
Loop time of 40.5798 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.129 ns/day, 11.272 hours/ns, 24.643 timesteps/s
28.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.141     | 40.141     | 40.141     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15789    | 0.15789    | 0.15789    |   0.0 |  0.39
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.24706    | 0.24706    | 0.24706    |   0.0 |  0.61
Other   |            | 0.03401    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5597 ave 5597 max 5597 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:  434256 ave 434256 max 434256 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 434256
Ave neighs/atom = 217.128
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 = 272.517732221138, Press = -2.60773488074666
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -7879.969    -7879.969   -7949.9042   -7949.9042     270.6567     270.6567    23377.007    23377.007    136.89199    136.89199 
    7000   -7881.4709   -7881.4709   -7952.8474   -7952.8474    276.23422    276.23422    23371.306    23371.306    1088.2611    1088.2611 
Loop time of 37.5835 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.299 ns/day, 10.440 hours/ns, 26.607 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    | 37.017     | 37.017     | 37.017     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14953    | 0.14953    | 0.14953    |   0.0 |  0.40
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.353      | 0.353      | 0.353      |   0.0 |  0.94
Other   |            | 0.06439    |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5668 ave 5668 max 5668 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:  435952 ave 435952 max 435952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 435952
Ave neighs/atom = 217.976
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 = 273.12500455136, Press = 14.4773526491165
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -7881.4709   -7881.4709   -7952.8474   -7952.8474    276.23422    276.23422    23371.306    23371.306    1088.2611    1088.2611 
    8000   -7880.7609   -7880.7609   -7950.8141   -7950.8141    271.11317    271.11317    23375.186    23375.186    60.229339    60.229339 
Loop time of 38.2129 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.261 ns/day, 10.615 hours/ns, 26.169 timesteps/s
29.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.828     | 37.828     | 37.828     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10856    | 0.10856    | 0.10856    |   0.0 |  0.28
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.22267    | 0.22267    | 0.22267    |   0.0 |  0.58
Other   |            | 0.05376    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5649 ave 5649 max 5649 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:  436564 ave 436564 max 436564 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 436564
Ave neighs/atom = 218.282
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 = 273.228663183968, Press = 12.9820679775124
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -7880.7609   -7880.7609   -7950.8141   -7950.8141    271.11317    271.11317    23375.186    23375.186    60.229339    60.229339 
    9000   -7882.1845   -7882.1845   -7954.6711   -7954.6711    280.53044    280.53044     23373.89     23373.89    831.43173    831.43173 
Loop time of 36.1602 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.389 ns/day, 10.044 hours/ns, 27.655 timesteps/s
31.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.707     | 35.707     | 35.707     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13833    | 0.13833    | 0.13833    |   0.0 |  0.38
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.22138    | 0.22138    | 0.22138    |   0.0 |  0.61
Other   |            | 0.09389    |            |       |  0.26

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5624 ave 5624 max 5624 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:  436348 ave 436348 max 436348 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 436348
Ave neighs/atom = 218.174
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 = 273.029043215819, Press = 12.8495794429506
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -7882.1845   -7882.1845   -7954.6711   -7954.6711    280.53044    280.53044     23373.89     23373.89    831.43173    831.43173 
   10000   -7876.7735   -7876.7735   -7951.3641   -7951.3641    288.67366    288.67366      23407.7      23407.7   -1323.3678   -1323.3678 
Loop time of 33.533 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.577 ns/day, 9.315 hours/ns, 29.821 timesteps/s
34.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.147     | 33.147     | 33.147     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058272   | 0.058272   | 0.058272   |   0.0 |  0.17
Output  | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 |   0.0 |  0.00
Modify  | 0.31358    | 0.31358    | 0.31358    |   0.0 |  0.94
Other   |            | 0.01413    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5632 ave 5632 max 5632 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:  436806 ave 436806 max 436806 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 436806
Ave neighs/atom = 218.403
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 = 273.526439939874, Press = 5.01558834586162
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -7876.7735   -7876.7735   -7951.3641   -7951.3641    288.67366    288.67366      23407.7      23407.7   -1323.3678   -1323.3678 
   11000   -7882.7593   -7882.7593   -7952.7838   -7952.7838    271.00186    271.00186    23393.987    23393.987   -1008.6127   -1008.6127 
Loop time of 35.7705 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.415 ns/day, 9.936 hours/ns, 27.956 timesteps/s
34.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.284     | 35.284     | 35.284     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11965    | 0.11965    | 0.11965    |   0.0 |  0.33
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.33249    | 0.33249    | 0.33249    |   0.0 |  0.93
Other   |            | 0.03461    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5596 ave 5596 max 5596 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:  434174 ave 434174 max 434174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 434174
Ave neighs/atom = 217.087
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.739184579589, Press = -8.3778095681618
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -7882.7593   -7882.7593   -7952.7838   -7952.7838    271.00186    271.00186    23393.987    23393.987   -1008.6127   -1008.6127 
   12000   -7881.6612   -7881.6612   -7952.9345   -7952.9345    275.83485    275.83485    23355.297    23355.297    1498.3156    1498.3156 
Loop time of 31.7149 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.724 ns/day, 8.810 hours/ns, 31.531 timesteps/s
37.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.341     | 31.341     | 31.341     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12       | 0.12       | 0.12       |   0.0 |  0.38
Output  | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 |   0.0 |  0.00
Modify  | 0.23799    | 0.23799    | 0.23799    |   0.0 |  0.75
Other   |            | 0.01538    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5604 ave 5604 max 5604 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:  434818 ave 434818 max 434818 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 434818
Ave neighs/atom = 217.409
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 = 273.501647534518, Press = -1.14993651478322
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -7881.6612   -7881.6612   -7952.9345   -7952.9345    275.83485    275.83485    23355.297    23355.297    1498.3156    1498.3156 
   13000   -7880.8816   -7880.8816   -7951.3482   -7951.3482      272.713      272.713    23371.231    23371.231    392.03876    392.03876 
Loop time of 31.1964 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.770 ns/day, 8.666 hours/ns, 32.055 timesteps/s
37.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.828     | 30.828     | 30.828     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11886    | 0.11886    | 0.11886    |   0.0 |  0.38
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.21576    | 0.21576    | 0.21576    |   0.0 |  0.69
Other   |            | 0.03404    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5639 ave 5639 max 5639 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:  437660 ave 437660 max 437660 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 437660
Ave neighs/atom = 218.83
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 = 273.489103824218, Press = 6.05229394544022
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -7880.8816   -7880.8816   -7951.3482   -7951.3482      272.713      272.713    23371.231    23371.231    392.03876    392.03876 
   14000   -7880.6103   -7880.6103   -7951.3294   -7951.3294    273.69027    273.69027    23387.691    23387.691   -580.13139   -580.13139 
Loop time of 31.672 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.728 ns/day, 8.798 hours/ns, 31.574 timesteps/s
38.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.189     | 31.189     | 31.189     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17048    | 0.17048    | 0.17048    |   0.0 |  0.54
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.23697    | 0.23697    | 0.23697    |   0.0 |  0.75
Other   |            | 0.07507    |            |       |  0.24

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5651 ave 5651 max 5651 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:  436534 ave 436534 max 436534 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 436534
Ave neighs/atom = 218.267
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 = 273.314241663565, Press = -1.79466267081012
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -7880.6103   -7880.6103   -7951.3294   -7951.3294    273.69027    273.69027    23387.691    23387.691   -580.13139   -580.13139 
   15000   -7881.5774   -7881.5774   -7953.9457   -7953.9457    280.07253    280.07253    23338.386    23338.386    2989.2436    2989.2436 
Loop time of 32.4141 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.666 ns/day, 9.004 hours/ns, 30.851 timesteps/s
35.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.07      | 32.07      | 32.07      |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087879   | 0.087879   | 0.087879   |   0.0 |  0.27
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.2229     | 0.2229     | 0.2229     |   0.0 |  0.69
Other   |            | 0.03346    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5661 ave 5661 max 5661 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:  435274 ave 435274 max 435274 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 435274
Ave neighs/atom = 217.637
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.343079045325, Press = -0.8267864334551
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -7881.5774   -7881.5774   -7953.9457   -7953.9457    280.07253    280.07253    23338.386    23338.386    2989.2436    2989.2436 
   16000   -7880.9224   -7880.9224   -7950.8727   -7950.8727    270.71472    270.71472    23330.404    23330.404    3890.4435    3890.4435 
Loop time of 36.0899 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.394 ns/day, 10.025 hours/ns, 27.709 timesteps/s
31.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.527     | 35.527     | 35.527     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14727    | 0.14727    | 0.14727    |   0.0 |  0.41
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.27172    | 0.27172    | 0.27172    |   0.0 |  0.75
Other   |            | 0.1434     |            |       |  0.40

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5602 ave 5602 max 5602 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:  438890 ave 438890 max 438890 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 438890
Ave neighs/atom = 219.445
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 = 273.300702143071, Press = 11.5116949651827
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -7880.9224   -7880.9224   -7950.8727   -7950.8727    270.71472    270.71472    23330.404    23330.404    3890.4435    3890.4435 
   17000   -7883.0463   -7883.0463   -7953.1229   -7953.1229    271.20356    271.20356    23399.301    23399.301   -1549.1354   -1549.1354 
Loop time of 32.4179 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.665 ns/day, 9.005 hours/ns, 30.847 timesteps/s
34.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.006     | 32.006     | 32.006     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077021   | 0.077021   | 0.077021   |   0.0 |  0.24
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.28271    | 0.28271    | 0.28271    |   0.0 |  0.87
Other   |            | 0.05258    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5632 ave 5632 max 5632 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:  439484 ave 439484 max 439484 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 439484
Ave neighs/atom = 219.742
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 = 273.430235776866, Press = 5.41395231134596
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -7883.0463   -7883.0463   -7953.1229   -7953.1229    271.20356    271.20356    23399.301    23399.301   -1549.1354   -1549.1354 
   18000   -7882.1871   -7882.1871   -7951.4352   -7951.4352    267.99735    267.99735    23386.412    23386.412   -415.63514   -415.63514 
Loop time of 33.1043 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.610 ns/day, 9.196 hours/ns, 30.208 timesteps/s
34.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.698     | 32.698     | 32.698     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11819    | 0.11819    | 0.11819    |   0.0 |  0.36
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.23373    | 0.23373    | 0.23373    |   0.0 |  0.71
Other   |            | 0.05416    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5581 ave 5581 max 5581 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:  434840 ave 434840 max 434840 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 434840
Ave neighs/atom = 217.42
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 = 273.433969442096, Press = 0.99131744091581
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -7882.1871   -7882.1871   -7951.4352   -7951.4352    267.99735    267.99735    23386.412    23386.412   -415.63514   -415.63514 
   19000   -7883.5753   -7883.5753   -7953.4611   -7953.4611    270.46505    270.46505     23399.57     23399.57   -1195.3445   -1195.3445 
Loop time of 32.7116 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.641 ns/day, 9.087 hours/ns, 30.570 timesteps/s
34.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.229     | 32.229     | 32.229     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15729    | 0.15729    | 0.15729    |   0.0 |  0.48
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.31199    | 0.31199    | 0.31199    |   0.0 |  0.95
Other   |            | 0.01345    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5624 ave 5624 max 5624 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:  435632 ave 435632 max 435632 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 435632
Ave neighs/atom = 217.816
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 = 273.233190812427, Press = 0.838313585292473
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -7883.5753   -7883.5753   -7953.4611   -7953.4611    270.46505    270.46505     23399.57     23399.57   -1195.3445   -1195.3445 
   20000   -7878.8611   -7878.8611   -7951.0349   -7951.0349    279.31988    279.31988    23393.812    23393.812   -581.28089   -581.28089 
Loop time of 32.7248 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.640 ns/day, 9.090 hours/ns, 30.558 timesteps/s
34.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.311     | 32.311     | 32.311     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097167   | 0.097167   | 0.097167   |   0.0 |  0.30
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.26176    | 0.26176    | 0.26176    |   0.0 |  0.80
Other   |            | 0.05467    |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5624 ave 5624 max 5624 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:  434588 ave 434588 max 434588 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 434588
Ave neighs/atom = 217.294
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.270043029389, Press = -3.92183109045934
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -7878.8611   -7878.8611   -7951.0349   -7951.0349    279.31988    279.31988    23393.812    23393.812   -581.28089   -581.28089 
   21000   -7879.7047   -7879.7047   -7951.1817   -7951.1817    276.62329    276.62329    23358.615    23358.615    1936.6683    1936.6683 
Loop time of 31.1495 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.774 ns/day, 8.653 hours/ns, 32.103 timesteps/s
35.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.716     | 30.716     | 30.716     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12764    | 0.12764    | 0.12764    |   0.0 |  0.41
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.29271    | 0.29271    | 0.29271    |   0.0 |  0.94
Other   |            | 0.0133     |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5615 ave 5615 max 5615 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:  434750 ave 434750 max 434750 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 434750
Ave neighs/atom = 217.375
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 = 273.139814077399, Press = 0.261939486839009
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -7879.7047   -7879.7047   -7951.1817   -7951.1817    276.62329    276.62329    23358.615    23358.615    1936.6683    1936.6683 
   22000   -7882.1939   -7882.1939   -7952.1605   -7952.1605    270.77789    270.77789    23364.051    23364.051    1433.8411    1433.8411 
Loop time of 32.1647 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.686 ns/day, 8.935 hours/ns, 31.090 timesteps/s
35.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.691     | 31.691     | 31.691     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13753    | 0.13753    | 0.13753    |   0.0 |  0.43
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.24247    | 0.24247    | 0.24247    |   0.0 |  0.75
Other   |            | 0.09415    |            |       |  0.29

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5638 ave 5638 max 5638 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:  437428 ave 437428 max 437428 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 437428
Ave neighs/atom = 218.714
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 = 273.092355121439, Press = 2.62394666655479
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -7882.1939   -7882.1939   -7952.1605   -7952.1605    270.77789    270.77789    23364.051    23364.051    1433.8411    1433.8411 
   23000   -7881.0497   -7881.0497   -7952.3249   -7952.3249     275.8421     275.8421     23376.02     23376.02    319.99278    319.99278 
Loop time of 33.228 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.600 ns/day, 9.230 hours/ns, 30.095 timesteps/s
34.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.855     | 32.855     | 32.855     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12742    | 0.12742    | 0.12742    |   0.0 |  0.38
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.23181    | 0.23181    | 0.23181    |   0.0 |  0.70
Other   |            | 0.01372    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5608 ave 5608 max 5608 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:  437190 ave 437190 max 437190 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 437190
Ave neighs/atom = 218.595
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 = 273.134045541202, Press = 4.99314698844256
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -7881.0497   -7881.0497   -7952.3249   -7952.3249     275.8421     275.8421     23376.02     23376.02    319.99278    319.99278 
   24000   -7883.5691   -7883.5691    -7954.339    -7954.339    273.88708    273.88708    23403.028    23403.028   -1516.1269   -1516.1269 
Loop time of 30.9919 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.788 ns/day, 8.609 hours/ns, 32.267 timesteps/s
36.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.457     | 30.457     | 30.457     |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078407   | 0.078407   | 0.078407   |   0.0 |  0.25
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.35225    | 0.35225    | 0.35225    |   0.0 |  1.14
Other   |            | 0.1038     |            |       |  0.33

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5623 ave 5623 max 5623 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:  436146 ave 436146 max 436146 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 436146
Ave neighs/atom = 218.073
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 = 273.019377507824, Press = 5.17806552140773
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -7883.5691   -7883.5691    -7954.339    -7954.339    273.88708    273.88708    23403.028    23403.028   -1516.1269   -1516.1269 
   25000    -7881.323    -7881.323   -7951.3004   -7951.3004    270.81944    270.81944    23408.552    23408.552   -1793.5485   -1793.5485 
Loop time of 30.4149 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.841 ns/day, 8.449 hours/ns, 32.879 timesteps/s
37.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.009     | 30.009     | 30.009     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1383     | 0.1383     | 0.1383     |   0.0 |  0.45
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.23451    | 0.23451    | 0.23451    |   0.0 |  0.77
Other   |            | 0.03352    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5635 ave 5635 max 5635 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:  434604 ave 434604 max 434604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 434604
Ave neighs/atom = 217.302
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 = 273.03059181353, Press = 1.61220298688944
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000    -7881.323    -7881.323   -7951.3004   -7951.3004    270.81944    270.81944    23408.552    23408.552   -1793.5485   -1793.5485 
   26000   -7884.1501   -7884.1501   -7951.7372   -7951.7372    261.56931    261.56931    23368.019    23368.019    840.40267    840.40267 
Loop time of 29.9708 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.883 ns/day, 8.325 hours/ns, 33.366 timesteps/s
37.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.564     | 29.564     | 29.564     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099972   | 0.099972   | 0.099972   |   0.0 |  0.33
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.29295    | 0.29295    | 0.29295    |   0.0 |  0.98
Other   |            | 0.01356    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5660 ave 5660 max 5660 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:  433988 ave 433988 max 433988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 433988
Ave neighs/atom = 216.994
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 = 273.039601984837, Press = 1.16599838843953
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -7884.1501   -7884.1501   -7951.7372   -7951.7372    261.56931    261.56931    23368.019    23368.019    840.40267    840.40267 
   27000   -7879.9068   -7879.9068   -7950.0714   -7950.0714    271.54425    271.54425    23367.389    23367.389    1272.0947    1272.0947 
Loop time of 28.4606 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.036 ns/day, 7.906 hours/ns, 35.136 timesteps/s
39.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.018     | 28.018     | 28.018     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087316   | 0.087316   | 0.087316   |   0.0 |  0.31
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.32163    | 0.32163    | 0.32163    |   0.0 |  1.13
Other   |            | 0.03326    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5642 ave 5642 max 5642 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:  436908 ave 436908 max 436908 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 436908
Ave neighs/atom = 218.454
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 = 272.967321948984, Press = 2.3147706518693
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -7879.9068   -7879.9068   -7950.0714   -7950.0714    271.54425    271.54425    23367.389    23367.389    1272.0947    1272.0947 
   28000    -7883.616    -7883.616   -7955.7544   -7955.7544    279.18308    279.18308    23390.121    23390.121   -684.19971   -684.19971 
Loop time of 25.2291 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.425 ns/day, 7.008 hours/ns, 39.637 timesteps/s
44.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.836     | 24.836     | 24.836     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037778   | 0.037778   | 0.037778   |   0.0 |  0.15
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.30178    | 0.30178    | 0.30178    |   0.0 |  1.20
Other   |            | 0.05362    |            |       |  0.21

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5665 ave 5665 max 5665 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:  437028 ave 437028 max 437028 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 437028
Ave neighs/atom = 218.514
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 = 272.929568502719, Press = 3.19975803267831
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000    -7883.616    -7883.616   -7955.7544   -7955.7544    279.18308    279.18308    23390.121    23390.121   -684.19971   -684.19971 
   29000   -7881.8701   -7881.8701   -7951.7307   -7951.7307    270.36768    270.36768    23383.525    23383.525   -246.10071   -246.10071 
Loop time of 25.926 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.333 ns/day, 7.202 hours/ns, 38.571 timesteps/s
43.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.61      | 25.61      | 25.61      |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067573   | 0.067573   | 0.067573   |   0.0 |  0.26
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.21423    | 0.21423    | 0.21423    |   0.0 |  0.83
Other   |            | 0.0339     |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5598 ave 5598 max 5598 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:  435288 ave 435288 max 435288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 435288
Ave neighs/atom = 217.644
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 = 272.964667959704, Press = 0.644524184204734
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -7881.8701   -7881.8701   -7951.7307   -7951.7307    270.36768    270.36768    23383.525    23383.525   -246.10071   -246.10071 
   30000   -7879.5864   -7879.5864   -7951.2557   -7951.2557     277.3676     277.3676    23366.274    23366.274    1040.1637    1040.1637 
Loop time of 24.4856 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.529 ns/day, 6.802 hours/ns, 40.840 timesteps/s
45.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.154     | 24.154     | 24.154     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076975   | 0.076975   | 0.076975   |   0.0 |  0.31
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.22145    | 0.22145    | 0.22145    |   0.0 |  0.90
Other   |            | 0.03346    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5612 ave 5612 max 5612 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:  435594 ave 435594 max 435594 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 435594
Ave neighs/atom = 217.797
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 = 272.990617771082, Press = 1.2539631491471
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -7879.5864   -7879.5864   -7951.2557   -7951.2557     277.3676     277.3676    23366.274    23366.274    1040.1637    1040.1637 
   31000   -7883.5924   -7883.5924   -7953.0643   -7953.0643    268.86348    268.86348    23375.478    23375.478    267.78692    267.78692 
Loop time of 24.7149 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.496 ns/day, 6.865 hours/ns, 40.461 timesteps/s
45.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.412     | 24.412     | 24.412     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078573   | 0.078573   | 0.078573   |   0.0 |  0.32
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.21112    | 0.21112    | 0.21112    |   0.0 |  0.85
Other   |            | 0.01351    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5595 ave 5595 max 5595 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:  436904 ave 436904 max 436904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 436904
Ave neighs/atom = 218.452
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 = 273.012557997316, Press = 2.91683858618711
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -7883.5924   -7883.5924   -7953.0643   -7953.0643    268.86348    268.86348    23375.478    23375.478    267.78692    267.78692 
   32000   -7879.3989   -7879.3989   -7950.1018   -7950.1018    273.62732    273.62732    23398.855    23398.855   -773.72218   -773.72218 
Loop time of 22.7618 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.796 ns/day, 6.323 hours/ns, 43.933 timesteps/s
49.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.547     | 22.547     | 22.547     |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058378   | 0.058378   | 0.058378   |   0.0 |  0.26
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.1425     | 0.1425     | 0.1425     |   0.0 |  0.63
Other   |            | 0.01418    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5627 ave 5627 max 5627 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:  436312 ave 436312 max 436312 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 436312
Ave neighs/atom = 218.156
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 = 272.977706782028, Press = 0.865273435766836
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -7879.3989   -7879.3989   -7950.1018   -7950.1018    273.62732    273.62732    23398.855    23398.855   -773.72218   -773.72218 
   33000   -7882.6203   -7882.6203   -7953.3813   -7953.3813     273.8521     273.8521    23382.415    23382.415   -141.72664   -141.72664 
Loop time of 22.8713 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.778 ns/day, 6.353 hours/ns, 43.723 timesteps/s
49.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.562     | 22.562     | 22.562     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037088   | 0.037088   | 0.037088   |   0.0 |  0.16
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.23893    | 0.23893    | 0.23893    |   0.0 |  1.04
Other   |            | 0.03358    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5640 ave 5640 max 5640 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:  434618 ave 434618 max 434618 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 434618
Ave neighs/atom = 217.309
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 = 272.932327346096, Press = -0.0274942610581465
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -7882.6203   -7882.6203   -7953.3813   -7953.3813     273.8521     273.8521    23382.415    23382.415   -141.72664   -141.72664 
   34000   -7878.3003   -7878.3003   -7951.4506   -7951.4506    283.09907    283.09907    23373.572    23373.572    915.37344    915.37344 
Loop time of 22.7538 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.797 ns/day, 6.320 hours/ns, 43.949 timesteps/s
49.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.468     | 22.468     | 22.468     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058837   | 0.058837   | 0.058837   |   0.0 |  0.26
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.21033    | 0.21033    | 0.21033    |   0.0 |  0.92
Other   |            | 0.0162     |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5672 ave 5672 max 5672 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:  436140 ave 436140 max 436140 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 436140
Ave neighs/atom = 218.07
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
23382.1157141714

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0