# 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 3.5240105092525478*${_u_distance}
variable latticeconst_converted equal 3.5240105092525478*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52401050925255
Lattice spacing in x,y,z = 3.52401 3.52401 3.52401
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.2401 35.2401 35.2401)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000435829 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_TehranchiCurtin_2010_NiH__MO_535504325462_003
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 43763.4533550221    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43763.4533550221/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43763.4533550221/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43763.4533550221/(1*1*${_u_distance})
variable      V0_metal equal 43763.4533550221/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43763.4533550221*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43763.4533550221 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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 = 7.65
  ghost atom cutoff = 7.65
  binsize = 3.825, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.65
      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   -17949.707   -17949.707   -18111.578   -18111.578       313.15       313.15    43763.453    43763.453    3950.7234    3950.7234 
    1000   -17772.049   -17772.049   -17938.252   -17938.252    321.53121    321.53121    44276.683    44276.683    495.61062    495.61062 
Loop time of 33.864 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.551 ns/day, 9.407 hours/ns, 29.530 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    | 33.334     | 33.334     | 33.334     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081268   | 0.081268   | 0.081268   |   0.0 |  0.24
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.38675    | 0.38675    | 0.38675    |   0.0 |  1.14
Other   |            | 0.06169    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  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   -17772.049   -17772.049   -17938.252   -17938.252    321.53121    321.53121    44276.683    44276.683    495.61062    495.61062 
    2000     -17785.9     -17785.9   -17941.838   -17941.838    301.67157    301.67157    44279.712    44279.712    -264.7171    -264.7171 
Loop time of 34.281 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.520 ns/day, 9.522 hours/ns, 29.171 timesteps/s
39.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.584     | 33.584     | 33.584     |   0.0 | 97.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23377    | 0.23377    | 0.23377    |   0.0 |  0.68
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.40117    | 0.40117    | 0.40117    |   0.0 |  1.17
Other   |            | 0.06168    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  695212 ave 695212 max 695212 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695212
Ave neighs/atom = 173.803
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     -17785.9     -17785.9   -17941.838   -17941.838    301.67157    301.67157    44279.712    44279.712    -264.7171    -264.7171 
    3000   -17780.721   -17780.721   -17947.333   -17947.333    322.32259    322.32259    44276.842    44276.842   -496.77625   -496.77625 
Loop time of 33.6645 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.567 ns/day, 9.351 hours/ns, 29.705 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.053     | 33.053     | 33.053     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1111     | 0.1111     | 0.1111     |   0.0 |  0.33
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.45917    | 0.45917    | 0.45917    |   0.0 |  1.36
Other   |            | 0.04146    |            |       |  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:  695770 ave 695770 max 695770 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695770
Ave neighs/atom = 173.942
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   -17780.721   -17780.721   -17947.333   -17947.333    322.32259    322.32259    44276.842    44276.842   -496.77625   -496.77625 
    4000   -17782.943   -17782.943   -17944.327   -17944.327    312.20912    312.20912    44251.895    44251.895    712.02609    712.02609 
Loop time of 33.1513 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.606 ns/day, 9.209 hours/ns, 30.165 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    | 32.577     | 32.577     | 32.577     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16219    | 0.16219    | 0.16219    |   0.0 |  0.49
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.33229    | 0.33229    | 0.33229    |   0.0 |  1.00
Other   |            | 0.07972    |            |       |  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:  695836 ave 695836 max 695836 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695836
Ave neighs/atom = 173.959
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   -17782.943   -17782.943   -17944.327   -17944.327    312.20912    312.20912    44251.895    44251.895    712.02609    712.02609 
    5000     -17783.2     -17783.2   -17943.744   -17943.744    310.58267    310.58267      44290.4      44290.4   -719.09596   -719.09596 
Loop time of 33.1401 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.607 ns/day, 9.206 hours/ns, 30.175 timesteps/s
40.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.527     | 32.527     | 32.527     |   0.0 | 98.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11248    | 0.11248    | 0.11248    |   0.0 |  0.34
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.47909    | 0.47909    | 0.47909    |   0.0 |  1.45
Other   |            | 0.02117    |            |       |  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:  696186 ave 696186 max 696186 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696186
Ave neighs/atom = 174.047
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 = 314.556688307754, Press = -853.125070392883
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     -17783.2     -17783.2   -17943.744   -17943.744    310.58267    310.58267      44290.4      44290.4   -719.09596   -719.09596 
    6000   -17780.538   -17780.538   -17944.418   -17944.418    317.03706    317.03706    44335.226    44335.226   -2475.7134   -2475.7134 
Loop time of 32.2211 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.681 ns/day, 8.950 hours/ns, 31.036 timesteps/s
41.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.662     | 31.662     | 31.662     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15328    | 0.15328    | 0.15328    |   0.0 |  0.48
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.34473    | 0.34473    | 0.34473    |   0.0 |  1.07
Other   |            | 0.06127    |            |       |  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:  695546 ave 695546 max 695546 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695546
Ave neighs/atom = 173.887
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 = 312.715924835689, Press = -19.3321016803687
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   -17780.538   -17780.538   -17944.418   -17944.418    317.03706    317.03706    44335.226    44335.226   -2475.7134   -2475.7134 
    7000   -17784.569   -17784.569   -17943.494   -17943.494    307.45043    307.45043    44271.395    44271.395    13.310123    13.310123 
Loop time of 31.3987 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.752 ns/day, 8.722 hours/ns, 31.848 timesteps/s
42.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.811     | 30.811     | 30.811     |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11297    | 0.11297    | 0.11297    |   0.0 |  0.36
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.37247    | 0.37247    | 0.37247    |   0.0 |  1.19
Other   |            | 0.1018     |            |       |  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:  694868 ave 694868 max 694868 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 694868
Ave neighs/atom = 173.717
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 = 313.180173350991, Press = 13.0723523633326
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   -17784.569   -17784.569   -17943.494   -17943.494    307.45043    307.45043    44271.395    44271.395    13.310123    13.310123 
    8000   -17781.558   -17781.558   -17945.996   -17945.996    318.11633    318.11633    44229.173    44229.173    1535.8769    1535.8769 
Loop time of 33.9178 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.547 ns/day, 9.422 hours/ns, 29.483 timesteps/s
39.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.415     | 33.415     | 33.415     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093118   | 0.093118   | 0.093118   |   0.0 |  0.27
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.36864    | 0.36864    | 0.36864    |   0.0 |  1.09
Other   |            | 0.04126    |            |       |  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:  695556 ave 695556 max 695556 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695556
Ave neighs/atom = 173.889
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 = 312.872506820198, Press = -7.59397843963397
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   -17781.558   -17781.558   -17945.996   -17945.996    318.11633    318.11633    44229.173    44229.173    1535.8769    1535.8769 
    9000   -17785.029   -17785.029    -17944.57    -17944.57    308.64457    308.64457    44258.546    44258.546    421.27521    421.27521 
Loop time of 31.0779 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.780 ns/day, 8.633 hours/ns, 32.177 timesteps/s
43.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.59      | 30.59      | 30.59      |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13291    | 0.13291    | 0.13291    |   0.0 |  0.43
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.3034     | 0.3034     | 0.3034     |   0.0 |  0.98
Other   |            | 0.0512     |            |       |  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:  696158 ave 696158 max 696158 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696158
Ave neighs/atom = 174.04
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 = 312.778965025645, Press = -13.9656009118039
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   -17785.029   -17785.029    -17944.57    -17944.57    308.64457    308.64457    44258.546    44258.546    421.27521    421.27521 
   10000   -17781.668   -17781.668   -17943.989   -17943.989    314.01991    314.01991    44294.531    44294.531   -872.70702   -872.70702 
Loop time of 32.8098 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.633 ns/day, 9.114 hours/ns, 30.479 timesteps/s
41.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.336     | 32.336     | 32.336     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11337    | 0.11337    | 0.11337    |   0.0 |  0.35
Output  | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 |   0.0 |  0.00
Modify  | 0.31896    | 0.31896    | 0.31896    |   0.0 |  0.97
Other   |            | 0.04145    |            |       |  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:  695770 ave 695770 max 695770 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695770
Ave neighs/atom = 173.942
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 = 312.574400667646, Press = -7.30080651973308
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   -17781.668   -17781.668   -17943.989   -17943.989    314.01991    314.01991    44294.531    44294.531   -872.70702   -872.70702 
   11000   -17785.284   -17785.284   -17944.154   -17944.154    307.34346    307.34346    44276.104    44276.104   -292.35548   -292.35548 
Loop time of 33.3727 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.589 ns/day, 9.270 hours/ns, 29.965 timesteps/s
40.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.712     | 32.712     | 32.712     |   0.0 | 98.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14311    | 0.14311    | 0.14311    |   0.0 |  0.43
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.45547    | 0.45547    | 0.45547    |   0.0 |  1.36
Other   |            | 0.06158    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  695060 ave 695060 max 695060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695060
Ave neighs/atom = 173.765
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 = 312.601695784354, Press = -2.82831754158745
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   -17785.284   -17785.284   -17944.154   -17944.154    307.34346    307.34346    44276.104    44276.104   -292.35548   -292.35548 
   12000   -17779.548   -17779.548   -17941.792   -17941.792    313.87305    313.87305    44251.189    44251.189    1029.5892    1029.5892 
Loop time of 33.1251 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.608 ns/day, 9.201 hours/ns, 30.189 timesteps/s
40.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.474     | 32.474     | 32.474     |   0.0 | 98.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25488    | 0.25488    | 0.25488    |   0.0 |  0.77
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.37492    | 0.37492    | 0.37492    |   0.0 |  1.13
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:  695448 ave 695448 max 695448 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695448
Ave neighs/atom = 173.862
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 = 312.954883761478, Press = -1.00686009018595
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   -17779.548   -17779.548   -17941.792   -17941.792    313.87305    313.87305    44251.189    44251.189    1029.5892    1029.5892 
   13000   -17783.039   -17783.039   -17946.784   -17946.784     316.7742     316.7742    44215.166    44215.166     1993.359     1993.359 
Loop time of 32.243 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.680 ns/day, 8.956 hours/ns, 31.014 timesteps/s
42.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.723     | 31.723     | 31.723     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13234    | 0.13234    | 0.13234    |   0.0 |  0.41
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.34561    | 0.34561    | 0.34561    |   0.0 |  1.07
Other   |            | 0.04167    |            |       |  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:  695728 ave 695728 max 695728 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695728
Ave neighs/atom = 173.932
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 = 312.966434797741, Press = -5.58633422335123
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   -17783.039   -17783.039   -17946.784   -17946.784     316.7742     316.7742    44215.166    44215.166     1993.359     1993.359 
   14000   -17788.616   -17788.616   -17949.752   -17949.752    311.72782    311.72782    44261.502    44261.502   -212.33856   -212.33856 
Loop time of 32.2527 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.679 ns/day, 8.959 hours/ns, 31.005 timesteps/s
41.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.607     | 31.607     | 31.607     |   0.0 | 98.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2126     | 0.2126     | 0.2126     |   0.0 |  0.66
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.37234    | 0.37234    | 0.37234    |   0.0 |  1.15
Other   |            | 0.06108    |            |       |  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:  696052 ave 696052 max 696052 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696052
Ave neighs/atom = 174.013
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 = 312.839074963117, Press = -13.1993676194707
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   -17788.616   -17788.616   -17949.752   -17949.752    311.72782    311.72782    44261.502    44261.502   -212.33856   -212.33856 
   15000   -17779.325   -17779.325   -17940.538   -17940.538     311.8778     311.8778    44326.809    44326.809   -1783.3259   -1783.3259 
Loop time of 32.476 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.660 ns/day, 9.021 hours/ns, 30.792 timesteps/s
41.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.937     | 31.937     | 31.937     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14297    | 0.14297    | 0.14297    |   0.0 |  0.44
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.37439    | 0.37439    | 0.37439    |   0.0 |  1.15
Other   |            | 0.02126    |            |       |  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:  696350 ave 696350 max 696350 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696350
Ave neighs/atom = 174.088
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.742286530663, Press = -5.21272651133652
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   -17779.325   -17779.325   -17940.538   -17940.538     311.8778     311.8778    44326.809    44326.809   -1783.3259   -1783.3259 
   16000   -17782.106   -17782.106   -17945.103   -17945.103    315.32796    315.32796    44275.663    44275.663   -247.94308   -247.94308 
Loop time of 33.0527 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.614 ns/day, 9.181 hours/ns, 30.255 timesteps/s
40.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.38      | 32.38      | 32.38      |   0.0 | 97.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17329    | 0.17329    | 0.17329    |   0.0 |  0.52
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.45782    | 0.45782    | 0.45782    |   0.0 |  1.39
Other   |            | 0.04146    |            |       |  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:  694132 ave 694132 max 694132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 694132
Ave neighs/atom = 173.533
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 = 312.780005090858, Press = -2.51477773111495
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   -17782.106   -17782.106   -17945.103   -17945.103    315.32796    315.32796    44275.663    44275.663   -247.94308   -247.94308 
   17000   -17781.626   -17781.626   -17943.644   -17943.644    313.43559    313.43559    44258.538    44258.538    511.42068    511.42068 
Loop time of 32.0816 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.693 ns/day, 8.912 hours/ns, 31.171 timesteps/s
41.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.467     | 31.467     | 31.467     |   0.0 | 98.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11276    | 0.11276    | 0.11276    |   0.0 |  0.35
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.44017    | 0.44017    | 0.44017    |   0.0 |  1.37
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:  695364 ave 695364 max 695364 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695364
Ave neighs/atom = 173.841
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 = 312.815851866719, Press = -1.83296121404359
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   -17781.626   -17781.626   -17943.644   -17943.644    313.43559    313.43559    44258.538    44258.538    511.42068    511.42068 
   18000   -17784.319   -17784.319    -17945.39    -17945.39    311.60249    311.60249    44260.364    44260.364    290.70021    290.70021 
Loop time of 31.867 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.711 ns/day, 8.852 hours/ns, 31.380 timesteps/s
41.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.273     | 31.273     | 31.273     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1697     | 0.1697     | 0.1697     |   0.0 |  0.53
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.36323    | 0.36323    | 0.36323    |   0.0 |  1.14
Other   |            | 0.06118    |            |       |  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:  695566 ave 695566 max 695566 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695566
Ave neighs/atom = 173.892
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 = 312.916905369468, Press = -4.74669412312462
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   -17784.319   -17784.319    -17945.39    -17945.39    311.60249    311.60249    44260.364    44260.364    290.70021    290.70021 
   19000   -17776.864   -17776.864   -17942.718   -17942.718     320.8563     320.8563    44321.422    44321.422   -1703.7027   -1703.7027 
Loop time of 31.2826 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.762 ns/day, 8.690 hours/ns, 31.967 timesteps/s
42.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.723     | 30.723     | 30.723     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19367    | 0.19367    | 0.19367    |   0.0 |  0.62
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.34438    | 0.34438    | 0.34438    |   0.0 |  1.10
Other   |            | 0.02134    |            |       |  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:  696136 ave 696136 max 696136 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696136
Ave neighs/atom = 174.034
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 = 313.052660289963, Press = -4.67972242743965
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   -17776.864   -17776.864   -17942.718   -17942.718     320.8563     320.8563    44321.422    44321.422   -1703.7027   -1703.7027 
   20000   -17784.175   -17784.175   -17945.495   -17945.495    312.08464    312.08464    44299.001    44299.001   -1231.2281   -1231.2281 
Loop time of 31.0483 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.783 ns/day, 8.625 hours/ns, 32.208 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    | 30.413     | 30.413     | 30.413     |   0.0 | 97.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20395    | 0.20395    | 0.20395    |   0.0 |  0.66
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.3699     | 0.3699     | 0.3699     |   0.0 |  1.19
Other   |            | 0.06128    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  694962 ave 694962 max 694962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 694962
Ave neighs/atom = 173.74
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 = 313.123359876471, Press = 0.24782382252349
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   -17784.175   -17784.175   -17945.495   -17945.495    312.08464    312.08464    44299.001    44299.001   -1231.2281   -1231.2281 
   21000   -17777.892   -17777.892   -17940.757   -17940.757    315.07288    315.07288    44252.438    44252.438    1147.4813    1147.4813 
Loop time of 28.9834 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.981 ns/day, 8.051 hours/ns, 34.502 timesteps/s
46.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.553     | 28.553     | 28.553     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11284    | 0.11284    | 0.11284    |   0.0 |  0.39
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.2959     | 0.2959     | 0.2959     |   0.0 |  1.02
Other   |            | 0.02137    |            |       |  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:  695446 ave 695446 max 695446 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695446
Ave neighs/atom = 173.862
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 = 313.233783216843, Press = 1.5852368946872
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   -17777.892   -17777.892   -17940.757   -17940.757    315.07288    315.07288    44252.438    44252.438    1147.4813    1147.4813 
   22000   -17785.765   -17785.765   -17947.578   -17947.578    313.03796    313.03796    44232.576    44232.576    1185.3594    1185.3594 
Loop time of 28.6751 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.013 ns/day, 7.965 hours/ns, 34.873 timesteps/s
46.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.055     | 28.055     | 28.055     |   0.0 | 97.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13273    | 0.13273    | 0.13273    |   0.0 |  0.46
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.45579    | 0.45579    | 0.45579    |   0.0 |  1.59
Other   |            | 0.03141    |            |       |  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:  695542 ave 695542 max 695542 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695542
Ave neighs/atom = 173.886
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 = 313.258651368393, Press = -3.49727155675169
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   -17785.765   -17785.765   -17947.578   -17947.578    313.03796    313.03796    44232.576    44232.576    1185.3594    1185.3594 
   23000   -17785.072   -17785.072   -17944.343   -17944.343    308.12058    308.12058     44277.57     44277.57   -341.18627   -341.18627 
Loop time of 27.0618 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.193 ns/day, 7.517 hours/ns, 36.952 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    | 26.733     | 26.733     | 26.733     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082829   | 0.082829   | 0.082829   |   0.0 |  0.31
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.20467    | 0.20467    | 0.20467    |   0.0 |  0.76
Other   |            | 0.04131    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  695898 ave 695898 max 695898 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695898
Ave neighs/atom = 173.975
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 = 313.257664867138, Press = -4.21952551212871
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   -17785.072   -17785.072   -17944.343   -17944.343    308.12058    308.12058     44277.57     44277.57   -341.18627   -341.18627 
   24000   -17782.283   -17782.283   -17945.301   -17945.301    315.37019    315.37019    44304.065    44304.065   -1339.2914   -1339.2914 
Loop time of 29.3791 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.941 ns/day, 8.161 hours/ns, 34.038 timesteps/s
45.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.791     | 28.791     | 28.791     |   0.0 | 98.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092668   | 0.092668   | 0.092668   |   0.0 |  0.32
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.45458    | 0.45458    | 0.45458    |   0.0 |  1.55
Other   |            | 0.04126    |            |       |  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:  695410 ave 695410 max 695410 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695410
Ave neighs/atom = 173.852
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 = 313.313440956082, Press = -2.05968598354709
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   -17782.283   -17782.283   -17945.301   -17945.301    315.37019    315.37019    44304.065    44304.065   -1339.2914   -1339.2914 
   25000   -17776.736   -17776.736   -17942.704   -17942.704    321.07694    321.07694    44281.253    44281.253   -131.76093   -131.76093 
Loop time of 30.4363 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.839 ns/day, 8.455 hours/ns, 32.856 timesteps/s
43.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.858     | 29.858     | 29.858     |   0.0 | 98.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15262    | 0.15262    | 0.15262    |   0.0 |  0.50
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.38452    | 0.38452    | 0.38452    |   0.0 |  1.26
Other   |            | 0.04129    |            |       |  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:  695354 ave 695354 max 695354 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695354
Ave neighs/atom = 173.839
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
44271.5533169745

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0