# 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 3.519618335366251*${_u_distance}
variable latticeconst_converted equal 3.519618335366251*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.51961833536625
Lattice spacing in x,y,z = 3.51962 3.51962 3.51962
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.1962 35.1962 35.1962)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000370026 secs

variable mass_converted equal 58.6934*${_u_mass}
variable mass_converted equal 58.6934*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Ni__MO_593762436933_000
pair_coeff    * * Ni
mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43600.0226057633    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43600.0226057633/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43600.0226057633/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43600.0226057633/(1*1*${_u_distance})
variable      V0_metal equal 43600.0226057633/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43600.0226057633*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43600.0226057633 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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 = 7.56501
  ghost atom cutoff = 7.56501
  binsize = 3.7825, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.56501
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17627.779   -17627.779   -17799.988   -17799.988       333.15       333.15    43600.023    43600.023    4219.0326    4219.0326 
    1000   -17436.894   -17436.894   -17621.106   -17621.106    356.37159    356.37159    44245.156    44245.156   -3152.5082   -3152.5082 
Loop time of 39.5633 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.184 ns/day, 10.990 hours/ns, 25.276 timesteps/s
31.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.912     | 38.912     | 38.912     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11858    | 0.11858    | 0.11858    |   0.0 |  0.30
Output  | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 |   0.0 |  0.00
Modify  | 0.44111    | 0.44111    | 0.44111    |   0.0 |  1.11
Other   |            | 0.09149    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  704000 ave 704000 max 704000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704000
Ave neighs/atom = 176
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17436.894   -17436.894   -17621.106   -17621.106    356.37159    356.37159    44245.156    44245.156   -3152.5082   -3152.5082 
    2000    -17453.93    -17453.93   -17620.256   -17620.256    321.76924    321.76924    44111.347    44111.347    1446.9148    1446.9148 
Loop time of 40.1547 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.152 ns/day, 11.154 hours/ns, 24.904 timesteps/s
31.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.299     | 39.299     | 39.299     |   0.0 | 97.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.37386    | 0.37386    | 0.37386    |   0.0 |  0.93
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.43014    | 0.43014    | 0.43014    |   0.0 |  1.07
Other   |            | 0.05143    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  665536 ave 665536 max 665536 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 665536
Ave neighs/atom = 166.384
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -17453.93    -17453.93   -17620.256   -17620.256    321.76924    321.76924    44111.347    44111.347    1446.9148    1446.9148 
    3000   -17445.247   -17445.247   -17620.256   -17620.256    338.56653    338.56653    44197.354    44197.354   -1438.2214   -1438.2214 
Loop time of 40.1412 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.152 ns/day, 11.150 hours/ns, 24.912 timesteps/s
31.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.48      | 39.48      | 39.48      |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16261    | 0.16261    | 0.16261    |   0.0 |  0.41
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.4572     | 0.4572     | 0.4572     |   0.0 |  1.14
Other   |            | 0.04103    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  668878 ave 668878 max 668878 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 668878
Ave neighs/atom = 167.22
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17445.247   -17445.247   -17620.256   -17620.256    338.56653    338.56653    44197.354    44197.354   -1438.2214   -1438.2214 
    4000   -17449.316   -17449.316   -17625.547   -17625.547    340.92978    340.92978    44115.943    44115.943    984.85352    984.85352 
Loop time of 40.0335 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.158 ns/day, 11.120 hours/ns, 24.979 timesteps/s
32.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.236     | 39.236     | 39.236     |   0.0 | 98.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26375    | 0.26375    | 0.26375    |   0.0 |  0.66
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.44246    | 0.44246    | 0.44246    |   0.0 |  1.11
Other   |            | 0.0915     |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  666726 ave 666726 max 666726 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 666726
Ave neighs/atom = 166.681
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17449.316   -17449.316   -17625.547   -17625.547    340.92978    340.92978    44115.943    44115.943    984.85352    984.85352 
    5000   -17447.256   -17447.256   -17618.939   -17618.939    332.13256    332.13256    44167.438    44167.438   -421.07447   -421.07447 
Loop time of 41.0919 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.103 ns/day, 11.414 hours/ns, 24.336 timesteps/s
30.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.248     | 40.248     | 40.248     |   0.0 | 97.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16328    | 0.16328    | 0.16328    |   0.0 |  0.40
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.57923    | 0.57923    | 0.57923    |   0.0 |  1.41
Other   |            | 0.101      |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  669374 ave 669374 max 669374 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 669374
Ave neighs/atom = 167.344
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 = 334.893082013933, Press = 570.796385454237
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17447.256   -17447.256   -17618.939   -17618.939    332.13256    332.13256    44167.438    44167.438   -421.07447   -421.07447 
    6000   -17448.793   -17448.793    -17618.51    -17618.51    328.32858    328.32858      44136.9      44136.9     719.9634     719.9634 
Loop time of 38.408 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.250 ns/day, 10.669 hours/ns, 26.036 timesteps/s
33.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.663     | 37.663     | 37.663     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17294    | 0.17294    | 0.17294    |   0.0 |  0.45
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.55057    | 0.55057    | 0.55057    |   0.0 |  1.43
Other   |            | 0.02129    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  667296 ave 667296 max 667296 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 667296
Ave neighs/atom = 166.824
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 = 332.705188588706, Press = -4.35643879746916
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17448.793   -17448.793    -17618.51    -17618.51    328.32858    328.32858      44136.9      44136.9     719.9634     719.9634 
    7000   -17449.528   -17449.528   -17620.113   -17620.113    330.00884    330.00884    44156.403    44156.403   -29.354012   -29.354012 
Loop time of 38.1247 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.266 ns/day, 10.590 hours/ns, 26.230 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.398     | 37.398     | 37.398     |   0.0 | 98.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1703     | 0.1703     | 0.1703     |   0.0 |  0.45
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.4952     | 0.4952     | 0.4952     |   0.0 |  1.30
Other   |            | 0.06148    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  667814 ave 667814 max 667814 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 667814
Ave neighs/atom = 166.953
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 = 333.313887097597, Press = 47.1283847203453
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17449.528   -17449.528   -17620.113   -17620.113    330.00884    330.00884    44156.403    44156.403   -29.354012   -29.354012 
    8000   -17447.102   -17447.102   -17618.546   -17618.546    331.66958    331.66958    44185.376    44185.376   -1027.0522   -1027.0522 
Loop time of 38.076 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.269 ns/day, 10.577 hours/ns, 26.263 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.397     | 37.397     | 37.397     |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1134     | 0.1134     | 0.1134     |   0.0 |  0.30
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.47462    | 0.47462    | 0.47462    |   0.0 |  1.25
Other   |            | 0.09125    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  668210 ave 668210 max 668210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 668210
Ave neighs/atom = 167.053
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 = 332.941157646552, Press = -12.2387797841884
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17447.102   -17447.102   -17618.546   -17618.546    331.66958    331.66958    44185.376    44185.376   -1027.0522   -1027.0522 
    9000   -17451.306   -17451.306   -17622.731   -17622.731    331.63389    331.63389    44112.962    44112.962     1270.124     1270.124 
Loop time of 38.3759 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.251 ns/day, 10.660 hours/ns, 26.058 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.696     | 37.696     | 37.696     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13323    | 0.13323    | 0.13323    |   0.0 |  0.35
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.44462    | 0.44462    | 0.44462    |   0.0 |  1.16
Other   |            | 0.1018     |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  666786 ave 666786 max 666786 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 666786
Ave neighs/atom = 166.696
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 = 333.28394301832, Press = 19.253109193711
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17451.306   -17451.306   -17622.731   -17622.731    331.63389    331.63389    44112.962    44112.962     1270.124     1270.124 
   10000   -17448.825   -17448.825   -17619.866   -17619.866    330.88973    330.88973     44172.59     44172.59   -661.14578   -661.14578 
Loop time of 38.3343 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.254 ns/day, 10.648 hours/ns, 26.086 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.419     | 37.419     | 37.419     |   0.0 | 97.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21392    | 0.21392    | 0.21392    |   0.0 |  0.56
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.58945    | 0.58945    | 0.58945    |   0.0 |  1.54
Other   |            | 0.1119     |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  668890 ave 668890 max 668890 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 668890
Ave neighs/atom = 167.222
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 = 333.243255694418, Press = 4.99872074694713
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17448.825   -17448.825   -17619.866   -17619.866    330.88973    330.88973     44172.59     44172.59   -661.14578   -661.14578 
   11000   -17443.458   -17443.458   -17620.584   -17620.584    342.66208    342.66208    44138.678    44138.678     695.2662     695.2662 
Loop time of 38.0655 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.270 ns/day, 10.574 hours/ns, 26.270 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.413     | 37.413     | 37.413     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15299    | 0.15299    | 0.15299    |   0.0 |  0.40
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.37784    | 0.37784    | 0.37784    |   0.0 |  0.99
Other   |            | 0.1213     |            |       |  0.32

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  667886 ave 667886 max 667886 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 667886
Ave neighs/atom = 166.971
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 = 333.143041837954, Press = 5.61961083898887
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17443.458   -17443.458   -17620.584   -17620.584    342.66208    342.66208    44138.678    44138.678     695.2662     695.2662 
   12000   -17448.105   -17448.105   -17622.556   -17622.556    337.48639    337.48639    44182.971    44182.971   -1251.8114   -1251.8114 
Loop time of 38.21 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.261 ns/day, 10.614 hours/ns, 26.171 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.448     | 37.448     | 37.448     |   0.0 | 98.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17321    | 0.17321    | 0.17321    |   0.0 |  0.45
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.4877     | 0.4877     | 0.4877     |   0.0 |  1.28
Other   |            | 0.1015     |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  668196 ave 668196 max 668196 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 668196
Ave neighs/atom = 167.049
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 = 333.253750570655, Press = 7.76481693529047
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17448.105   -17448.105   -17622.556   -17622.556    337.48639    337.48639    44182.971    44182.971   -1251.8114   -1251.8114 
   13000   -17455.226   -17455.226    -17624.87    -17624.87    328.18682    328.18682    44110.191    44110.191    1131.7498    1131.7498 
Loop time of 38.547 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.241 ns/day, 10.708 hours/ns, 25.942 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.908     | 37.908     | 37.908     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073165   | 0.073165   | 0.073165   |   0.0 |  0.19
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.48405    | 0.48405    | 0.48405    |   0.0 |  1.26
Other   |            | 0.08144    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  667364 ave 667364 max 667364 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 667364
Ave neighs/atom = 166.841
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 = 333.112723525821, Press = -2.52852559634105
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17455.226   -17455.226    -17624.87    -17624.87    328.18682    328.18682    44110.191    44110.191    1131.7498    1131.7498 
   14000   -17446.691   -17446.691   -17618.371   -17618.371    332.12547    332.12547    44172.512    44172.512   -452.31446   -452.31446 
Loop time of 38.0081 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.273 ns/day, 10.558 hours/ns, 26.310 timesteps/s
33.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.388     | 37.388     | 37.388     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1534     | 0.1534     | 0.1534     |   0.0 |  0.40
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.42509    | 0.42509    | 0.42509    |   0.0 |  1.12
Other   |            | 0.04159    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  669706 ave 669706 max 669706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 669706
Ave neighs/atom = 167.427
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 = 332.986004988345, Press = 14.6528108723036
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17446.691   -17446.691   -17618.371   -17618.371    332.12547    332.12547    44172.512    44172.512   -452.31446   -452.31446 
   15000   -17446.464   -17446.464   -17620.317   -17620.317    336.32967    336.32967    44162.008    44162.008   -274.20914   -274.20914 
Loop time of 37.6599 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.294 ns/day, 10.461 hours/ns, 26.553 timesteps/s
33.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.101     | 37.101     | 37.101     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093078   | 0.093078   | 0.093078   |   0.0 |  0.25
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.42412    | 0.42412    | 0.42412    |   0.0 |  1.13
Other   |            | 0.04131    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  667172 ave 667172 max 667172 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 667172
Ave neighs/atom = 166.793
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 = 332.913517317035, Press = -6.05709311049999
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17446.464   -17446.464   -17620.317   -17620.317    336.32967    336.32967    44162.008    44162.008   -274.20914   -274.20914 
   16000   -17450.037   -17450.037   -17619.713   -17619.713    328.24867    328.24867    44147.566    44147.566    261.70887    261.70887 
Loop time of 35.356 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.444 ns/day, 9.821 hours/ns, 28.284 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    | 34.685     | 34.685     | 34.685     |   0.0 | 98.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15366    | 0.15366    | 0.15366    |   0.0 |  0.43
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.45629    | 0.45629    | 0.45629    |   0.0 |  1.29
Other   |            | 0.06109    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  667654 ave 667654 max 667654 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 667654
Ave neighs/atom = 166.913
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 = 332.963145546437, Press = 7.27093805468689
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17450.037   -17450.037   -17619.713   -17619.713    328.24867    328.24867    44147.566    44147.566    261.70887    261.70887 
   17000   -17446.791   -17446.791   -17619.734   -17619.734    334.56972    334.56972    44176.174    44176.174   -700.04227   -700.04227 
Loop time of 35.5146 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.433 ns/day, 9.865 hours/ns, 28.157 timesteps/s
35.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.85      | 34.85      | 34.85      |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13308    | 0.13308    | 0.13308    |   0.0 |  0.37
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.49076    | 0.49076    | 0.49076    |   0.0 |  1.38
Other   |            | 0.04112    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  667828 ave 667828 max 667828 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 667828
Ave neighs/atom = 166.957
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 = 332.993712197175, Press = 0.973780041804716
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17446.791   -17446.791   -17619.734   -17619.734    334.56972    334.56972    44176.174    44176.174   -700.04227   -700.04227 
   18000   -17447.484   -17447.484   -17622.087   -17622.087    337.78171    337.78171    44130.112    44130.112    746.91958    746.91958 
Loop time of 36.3268 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.378 ns/day, 10.091 hours/ns, 27.528 timesteps/s
35.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.697     | 35.697     | 35.697     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17311    | 0.17311    | 0.17311    |   0.0 |  0.48
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.43501    | 0.43501    | 0.43501    |   0.0 |  1.20
Other   |            | 0.02126    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  666994 ave 666994 max 666994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 666994
Ave neighs/atom = 166.749
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 = 333.058614027019, Press = 3.68921075161228
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17447.484   -17447.484   -17622.087   -17622.087    337.78171    337.78171    44130.112    44130.112    746.91958    746.91958 
   19000   -17446.765   -17446.765   -17620.031   -17620.031    335.19539    335.19539    44200.849    44200.849   -1685.3377   -1685.3377 
Loop time of 35.5397 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.431 ns/day, 9.872 hours/ns, 28.138 timesteps/s
35.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.932     | 34.932     | 34.932     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15274    | 0.15274    | 0.15274    |   0.0 |  0.43
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.41351    | 0.41351    | 0.41351    |   0.0 |  1.16
Other   |            | 0.04104    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  668354 ave 668354 max 668354 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 668354
Ave neighs/atom = 167.089
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 = 332.9698197632, Press = 1.82509943678707
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17446.765   -17446.765   -17620.031   -17620.031    335.19539    335.19539    44200.849    44200.849   -1685.3377   -1685.3377 
   20000   -17454.202   -17454.202   -17625.928   -17625.928    332.21619    332.21619    44033.746    44033.746    3901.0901    3901.0901 
Loop time of 34.8764 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.477 ns/day, 9.688 hours/ns, 28.673 timesteps/s
36.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.219     | 34.219     | 34.219     |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19353    | 0.19353    | 0.19353    |   0.0 |  0.55
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.42276    | 0.42276    | 0.42276    |   0.0 |  1.21
Other   |            | 0.04139    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  666694 ave 666694 max 666694 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 666694
Ave neighs/atom = 166.673
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 = 332.950466277815, Press = 2.87274245713448
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17454.202   -17454.202   -17625.928   -17625.928    332.21619    332.21619    44033.746    44033.746    3901.0901    3901.0901 
   21000   -17446.724   -17446.724   -17620.765   -17620.765    336.69297    336.69297    44208.366    44208.366   -1981.9734   -1981.9734 
Loop time of 34.6709 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.492 ns/day, 9.631 hours/ns, 28.843 timesteps/s
36.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.894     | 33.894     | 33.894     |   0.0 | 97.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18264    | 0.18264    | 0.18264    |   0.0 |  0.53
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.49276    | 0.49276    | 0.49276    |   0.0 |  1.42
Other   |            | 0.1014     |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  671638 ave 671638 max 671638 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 671638
Ave neighs/atom = 167.91
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 = 332.818869401512, Press = 3.87253740920625
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17446.724   -17446.724   -17620.765   -17620.765    336.69297    336.69297    44208.366    44208.366   -1981.9734   -1981.9734 
   22000   -17453.165   -17453.165   -17624.484   -17624.484    331.42794    331.42794    44114.125    44114.125    1073.4259    1073.4259 
Loop time of 32.9039 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.626 ns/day, 9.140 hours/ns, 30.391 timesteps/s
38.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.228     | 32.228     | 32.228     |   0.0 | 97.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13342    | 0.13342    | 0.13342    |   0.0 |  0.41
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.50617    | 0.50617    | 0.50617    |   0.0 |  1.54
Other   |            | 0.03663    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  666340 ave 666340 max 666340 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 666340
Ave neighs/atom = 166.585
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 = 332.808014958265, Press = 0.975313110671914
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17453.165   -17453.165   -17624.484   -17624.484    331.42794    331.42794    44114.125    44114.125    1073.4259    1073.4259 
   23000   -17446.245   -17446.245   -17620.601   -17620.601    337.30308    337.30308    44185.819    44185.819   -1177.6482   -1177.6482 
Loop time of 32.4544 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.662 ns/day, 9.015 hours/ns, 30.812 timesteps/s
39.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.826     | 31.826     | 31.826     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073091   | 0.073091   | 0.073091   |   0.0 |  0.23
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.48463    | 0.48463    | 0.48463    |   0.0 |  1.49
Other   |            | 0.07109    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  669444 ave 669444 max 669444 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 669444
Ave neighs/atom = 167.361
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 = 332.732060989557, Press = 3.56234802671719
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17446.245   -17446.245   -17620.601   -17620.601    337.30308    337.30308    44185.819    44185.819   -1177.6482   -1177.6482 
   24000   -17452.726   -17452.726   -17624.179   -17624.179    331.68665    331.68665    44114.425    44114.425    1100.4514    1100.4514 
Loop time of 32.3574 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.670 ns/day, 8.988 hours/ns, 30.905 timesteps/s
39.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.724     | 31.724     | 31.724     |   0.0 | 98.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092941   | 0.092941   | 0.092941   |   0.0 |  0.29
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.46853    | 0.46853    | 0.46853    |   0.0 |  1.45
Other   |            | 0.07145    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  667458 ave 667458 max 667458 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 667458
Ave neighs/atom = 166.864
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 = 332.693483297906, Press = -0.404619938637628
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17452.726   -17452.726   -17624.179   -17624.179    331.68665    331.68665    44114.425    44114.425    1100.4514    1100.4514 
   25000   -17448.383   -17448.383   -17620.241   -17620.241     332.4721     332.4721    44153.769    44153.769   -59.791078   -59.791078 
Loop time of 31.6695 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.728 ns/day, 8.797 hours/ns, 31.576 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.209     | 31.209     | 31.209     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13307    | 0.13307    | 0.13307    |   0.0 |  0.42
Output  | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 |   0.0 |  0.00
Modify  | 0.30605    | 0.30605    | 0.30605    |   0.0 |  0.97
Other   |            | 0.02118    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  668760 ave 668760 max 668760 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 668760
Ave neighs/atom = 167.19
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 = 332.8159793252, Press = 6.08470624487619
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -17448.383   -17448.383   -17620.241   -17620.241     332.4721     332.4721    44153.769    44153.769   -59.791078   -59.791078 
   26000   -17447.538   -17447.538   -17622.591   -17622.591    338.65218    338.65218    44182.846    44182.846   -1289.1589   -1289.1589 
Loop time of 29.8804 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.892 ns/day, 8.300 hours/ns, 33.467 timesteps/s
42.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.24      | 29.24      | 29.24      |   0.0 | 97.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13284    | 0.13284    | 0.13284    |   0.0 |  0.44
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.44605    | 0.44605    | 0.44605    |   0.0 |  1.49
Other   |            | 0.06136    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  667660 ave 667660 max 667660 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 667660
Ave neighs/atom = 166.915
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 = 332.820425833292, Press = -0.714793890314256
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -17447.538   -17447.538   -17622.591   -17622.591    338.65218    338.65218    44182.846    44182.846   -1289.1589   -1289.1589 
   27000   -17447.344   -17447.344   -17621.678   -17621.678    337.26261    337.26261    44132.698    44132.698    720.01067    720.01067 
Loop time of 29.3602 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.943 ns/day, 8.156 hours/ns, 34.060 timesteps/s
42.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.823     | 28.823     | 28.823     |   0.0 | 98.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13286    | 0.13286    | 0.13286    |   0.0 |  0.45
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.36348    | 0.36348    | 0.36348    |   0.0 |  1.24
Other   |            | 0.04111    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  667162 ave 667162 max 667162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 667162
Ave neighs/atom = 166.791
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 = 332.8008272551, Press = 3.1017274115317
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -17447.344   -17447.344   -17621.678   -17621.678    337.26261    337.26261    44132.698    44132.698    720.01067    720.01067 
   28000   -17444.277   -17444.277   -17618.306   -17618.306     336.6724     336.6724     44192.82     44192.82   -1225.4948   -1225.4948 
Loop time of 28.8415 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.996 ns/day, 8.012 hours/ns, 34.672 timesteps/s
44.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.359     | 28.359     | 28.359     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076197   | 0.076197   | 0.076197   |   0.0 |  0.26
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.34494    | 0.34494    | 0.34494    |   0.0 |  1.20
Other   |            | 0.06138    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  668374 ave 668374 max 668374 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 668374
Ave neighs/atom = 167.094
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 = 332.764688337425, Press = 2.11089744148787
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -17444.277   -17444.277   -17618.306   -17618.306     336.6724     336.6724     44192.82     44192.82   -1225.4948   -1225.4948 
   29000   -17449.605   -17449.605   -17621.282   -17621.282    332.12116    332.12116    44107.068    44107.068    1645.1115    1645.1115 
Loop time of 31.2195 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.768 ns/day, 8.672 hours/ns, 32.031 timesteps/s
40.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.57      | 30.57      | 30.57      |   0.0 | 97.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13328    | 0.13328    | 0.13328    |   0.0 |  0.43
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.41521    | 0.41521    | 0.41521    |   0.0 |  1.33
Other   |            | 0.1014     |            |       |  0.32

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  666308 ave 666308 max 666308 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 666308
Ave neighs/atom = 166.577
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 = 332.875135127158, Press = 1.05085732674672
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -17449.605   -17449.605   -17621.282   -17621.282    332.12116    332.12116    44107.068    44107.068    1645.1115    1645.1115 
   30000   -17444.363   -17444.363   -17617.302   -17617.302     334.5614     334.5614    44204.184    44204.184   -1579.1372   -1579.1372 
Loop time of 34.6652 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.492 ns/day, 9.629 hours/ns, 28.847 timesteps/s
36.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.186     | 34.186     | 34.186     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13369    | 0.13369    | 0.13369    |   0.0 |  0.39
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.30426    | 0.30426    | 0.30426    |   0.0 |  0.88
Other   |            | 0.04125    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  669436 ave 669436 max 669436 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 669436
Ave neighs/atom = 167.359
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 = 332.920429262, Press = 3.12860928462603
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -17444.363   -17444.363   -17617.302   -17617.302     334.5614     334.5614    44204.184    44204.184   -1579.1372   -1579.1372 
   31000   -17448.661   -17448.661   -17620.298   -17620.298    332.04416    332.04416    44097.478    44097.478    2069.9237    2069.9237 
Loop time of 35.0285 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.467 ns/day, 9.730 hours/ns, 28.548 timesteps/s
36.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.238     | 34.238     | 34.238     |   0.0 | 97.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17391    | 0.17391    | 0.17391    |   0.0 |  0.50
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.57536    | 0.57536    | 0.57536    |   0.0 |  1.64
Other   |            | 0.04165    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  666122 ave 666122 max 666122 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 666122
Ave neighs/atom = 166.53
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 = 333.010630109811, Press = -1.8533822892527
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -17448.661   -17448.661   -17620.298   -17620.298    332.04416    332.04416    44097.478    44097.478    2069.9237    2069.9237 
   32000   -17447.507   -17447.507     -17621.9     -17621.9     337.3741     337.3741    44166.883    44166.883   -604.68255   -604.68255 
Loop time of 34.1497 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.530 ns/day, 9.486 hours/ns, 29.283 timesteps/s
37.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.418     | 33.418     | 33.418     |   0.0 | 97.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093956   | 0.093956   | 0.093956   |   0.0 |  0.28
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.49578    | 0.49578    | 0.49578    |   0.0 |  1.45
Other   |            | 0.1416     |            |       |  0.41

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  669610 ave 669610 max 669610 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 669610
Ave neighs/atom = 167.403
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 = 332.997355566753, Press = 3.72260262735937
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -17447.507   -17447.507     -17621.9     -17621.9     337.3741     337.3741    44166.883    44166.883   -604.68255   -604.68255 
   33000   -17452.043   -17452.043   -17620.947   -17620.947    326.75552    326.75552    44140.154    44140.154    349.12408    349.12408 
Loop time of 33.7915 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.557 ns/day, 9.387 hours/ns, 29.593 timesteps/s
37.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.069     | 33.069     | 33.069     |   0.0 | 97.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11356    | 0.11356    | 0.11356    |   0.0 |  0.34
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.58699    | 0.58699    | 0.58699    |   0.0 |  1.74
Other   |            | 0.02157    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  667772 ave 667772 max 667772 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 667772
Ave neighs/atom = 166.943
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 = 333.005736390221, Press = 0.276012962872967
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -17452.043   -17452.043   -17620.947   -17620.947    326.75552    326.75552    44140.154    44140.154    349.12408    349.12408 
   34000     -17450.8     -17450.8   -17621.698   -17621.698    330.61456    330.61456    44137.259    44137.259    441.39592    441.39592 
Loop time of 33.5492 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.575 ns/day, 9.319 hours/ns, 29.807 timesteps/s
37.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.808     | 32.808     | 32.808     |   0.0 | 97.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12381    | 0.12381    | 0.12381    |   0.0 |  0.37
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.57627    | 0.57627    | 0.57627    |   0.0 |  1.72
Other   |            | 0.04145    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  667930 ave 667930 max 667930 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 667930
Ave neighs/atom = 166.982
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 = 333.055686068996, Press = 2.89393679800053
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000     -17450.8     -17450.8   -17621.698   -17621.698    330.61456    330.61456    44137.259    44137.259    441.39592    441.39592 
   35000   -17445.355   -17445.355   -17619.369   -17619.369    336.64141    336.64141    44192.943    44192.943    -1317.584    -1317.584 
Loop time of 32.8323 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.632 ns/day, 9.120 hours/ns, 30.458 timesteps/s
38.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.364     | 32.364     | 32.364     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073212   | 0.073212   | 0.073212   |   0.0 |  0.22
Output  | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 |   0.0 |  0.00
Modify  | 0.33384    | 0.33384    | 0.33384    |   0.0 |  1.02
Other   |            | 0.06132    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  668380 ave 668380 max 668380 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 668380
Ave neighs/atom = 167.095
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
44151.6841218526

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0