# 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 3.615001678466797*${_u_distance}
variable latticeconst_converted equal 3.615001678466797*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.6150016784668
Lattice spacing in x,y,z = 3.615 3.615 3.615
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.15 36.15 36.15)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000346899 secs

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_OnatDurukanoglu_2014_CuNi__MO_592013496703_005
pair_coeff    * * Cu
mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 47241.6991787759    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.6991787759/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.6991787759/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.6991787759/(1*1*${_u_distance})
variable      V0_metal equal 47241.6991787759/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47241.6991787759*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47241.6991787759 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4527
  ghost atom cutoff = 8.4527
  binsize = 4.22635, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4527
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -14008.468   -14008.468       -14160       -14160       293.15       293.15    47241.699    47241.699    3426.1309    3426.1309 
    1000   -13843.715   -13843.715   -14000.439   -14000.439    303.19253    303.19253    47988.756    47988.756   -1552.7138   -1552.7138 
Loop time of 40.7984 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.118 ns/day, 11.333 hours/ns, 24.511 timesteps/s
42.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.206     | 40.206     | 40.206     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15415    | 0.15415    | 0.15415    |   0.0 |  0.38
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.39622    | 0.39622    | 0.39622    |   0.0 |  0.97
Other   |            | 0.04179    |            |       |  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:  800000 ave 800000 max 800000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800000
Ave neighs/atom = 200
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) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13843.715   -13843.715   -14000.439   -14000.439    303.19253    303.19253    47988.756    47988.756   -1552.7138   -1552.7138 
    2000   -13859.119   -13859.119   -14010.737   -14010.737    293.31666    293.31666    47875.681    47875.681    448.20616    448.20616 
Loop time of 43.4225 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.990 ns/day, 12.062 hours/ns, 23.030 timesteps/s
41.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.88      | 42.88      | 42.88      |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23428    | 0.23428    | 0.23428    |   0.0 |  0.54
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.26643    | 0.26643    | 0.26643    |   0.0 |  0.61
Other   |            | 0.04184    |            |       |  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:  825270 ave 825270 max 825270 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 825270
Ave neighs/atom = 206.317
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) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13859.119   -13859.119   -14010.737   -14010.737    293.31666    293.31666    47875.681    47875.681    448.20616    448.20616 
    3000   -13847.579   -13847.579   -13997.837   -13997.837    290.68419    290.68419    47953.802    47953.802   -391.83986   -391.83986 
Loop time of 42.1797 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.048 ns/day, 11.717 hours/ns, 23.708 timesteps/s
42.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.627     | 41.627     | 41.627     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16409    | 0.16409    | 0.16409    |   0.0 |  0.39
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.32672    | 0.32672    | 0.32672    |   0.0 |  0.77
Other   |            | 0.0616     |            |       |  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:  826794 ave 826794 max 826794 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826794
Ave neighs/atom = 206.698
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) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13847.579   -13847.579   -13997.837   -13997.837    290.68419    290.68419    47953.802    47953.802   -391.83986   -391.83986 
    4000   -13857.524   -13857.524    -14006.62    -14006.62    288.43618    288.43618    47898.019    47898.019    152.27994    152.27994 
Loop time of 40.5375 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.131 ns/day, 11.260 hours/ns, 24.669 timesteps/s
44.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.983     | 39.983     | 39.983     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13449    | 0.13449    | 0.13449    |   0.0 |  0.33
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.39777    | 0.39777    | 0.39777    |   0.0 |  0.98
Other   |            | 0.02186    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  826024 ave 826024 max 826024 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826024
Ave neighs/atom = 206.506
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) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13857.524   -13857.524    -14006.62    -14006.62    288.43618    288.43618    47898.019    47898.019    152.27994    152.27994 
    5000   -13852.017   -13852.017   -14001.116   -14001.116    288.44236    288.44236    47913.972    47913.972     383.1159     383.1159 
Loop time of 38.6417 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.236 ns/day, 10.734 hours/ns, 25.879 timesteps/s
46.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.139     | 38.139     | 38.139     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094352   | 0.094352   | 0.094352   |   0.0 |  0.24
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.38692    | 0.38692    | 0.38692    |   0.0 |  1.00
Other   |            | 0.02179    |            |       |  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:  826466 ave 826466 max 826466 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826466
Ave neighs/atom = 206.617
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 = 296.191553143502, Press = -251.873936751591
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13852.017   -13852.017   -14001.116   -14001.116    288.44236    288.44236    47913.972    47913.972     383.1159     383.1159 
    6000   -13853.026   -13853.026   -14005.375   -14005.375    294.73022    294.73022    47919.825    47919.825   -325.50932   -325.50932 
Loop time of 37.7338 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.290 ns/day, 10.482 hours/ns, 26.501 timesteps/s
47.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.224     | 37.224     | 37.224     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13445    | 0.13445    | 0.13445    |   0.0 |  0.36
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.31292    | 0.31292    | 0.31292    |   0.0 |  0.83
Other   |            | 0.06209    |            |       |  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:  826350 ave 826350 max 826350 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826350
Ave neighs/atom = 206.588
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 = 292.851108642671, Press = -7.6149157282417
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13853.026   -13853.026   -14005.375   -14005.375    294.73022    294.73022    47919.825    47919.825   -325.50932   -325.50932 
    7000   -13854.058   -13854.058   -14006.212   -14006.212    294.35386    294.35386    47904.275    47904.275    139.29162    139.29162 
Loop time of 42.5788 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.029 ns/day, 11.827 hours/ns, 23.486 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    | 42.012     | 42.012     | 42.012     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14441    | 0.14441    | 0.14441    |   0.0 |  0.34
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.36034    | 0.36034    | 0.36034    |   0.0 |  0.85
Other   |            | 0.06171    |            |       |  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:  825826 ave 825826 max 825826 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 825826
Ave neighs/atom = 206.457
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.2731262262, Press = -13.1142399477841
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13854.058   -13854.058   -14006.212   -14006.212    294.35386    294.35386    47904.275    47904.275    139.29162    139.29162 
    8000   -13851.204   -13851.204   -14003.018   -14003.018    293.69384    293.69384    47917.917    47917.917    49.290594    49.290594 
Loop time of 43.8429 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.971 ns/day, 12.179 hours/ns, 22.809 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    | 43.186     | 43.186     | 43.186     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13408    | 0.13408    | 0.13408    |   0.0 |  0.31
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 0.48133    | 0.48133    | 0.48133    |   0.0 |  1.10
Other   |            | 0.04181    |            |       |  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:  826072 ave 826072 max 826072 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826072
Ave neighs/atom = 206.518
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 = 292.948598799373, Press = -11.0088573942567
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13851.204   -13851.204   -14003.018   -14003.018    293.69384    293.69384    47917.917    47917.917    49.290594    49.290594 
    9000   -13857.858   -13857.858   -14005.407   -14005.407    285.44409    285.44409    47902.824    47902.824    148.45015    148.45015 
Loop time of 42.2447 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.045 ns/day, 11.735 hours/ns, 23.672 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    | 41.782     | 41.782     | 41.782     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11441    | 0.11441    | 0.11441    |   0.0 |  0.27
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.3264     | 0.3264     | 0.3264     |   0.0 |  0.77
Other   |            | 0.02193    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  826104 ave 826104 max 826104 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826104
Ave neighs/atom = 206.526
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 = 292.778951982923, Press = -2.53014221644718
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13857.858   -13857.858   -14005.407   -14005.407    285.44409    285.44409    47902.824    47902.824    148.45015    148.45015 
   10000   -13854.054   -13854.054   -14007.359   -14007.359    296.57841    296.57841    47892.946    47892.946    345.03455    345.03455 
Loop time of 41.3304 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.090 ns/day, 11.481 hours/ns, 24.195 timesteps/s
43.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.772     | 40.772     | 40.772     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11422    | 0.11422    | 0.11422    |   0.0 |  0.28
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.40245    | 0.40245    | 0.40245    |   0.0 |  0.97
Other   |            | 0.04173    |            |       |  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:  826394 ave 826394 max 826394 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826394
Ave neighs/atom = 206.599
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 = 292.975393825805, Press = -6.09891446065132
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13854.054   -13854.054   -14007.359   -14007.359    296.57841    296.57841    47892.946    47892.946    345.03455    345.03455 
   11000   -13850.175   -13850.175   -14002.809   -14002.809    295.28095    295.28095    47954.392    47954.392   -994.21196   -994.21196 
Loop time of 39.7783 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.172 ns/day, 11.050 hours/ns, 25.139 timesteps/s
44.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.19      | 39.19      | 39.19      |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21496    | 0.21496    | 0.21496    |   0.0 |  0.54
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.31199    | 0.31199    | 0.31199    |   0.0 |  0.78
Other   |            | 0.06168    |            |       |  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:  826390 ave 826390 max 826390 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826390
Ave neighs/atom = 206.597
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 = 293.140341904598, Press = -1.19734561285541
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13850.175   -13850.175   -14002.809   -14002.809    295.28095    295.28095    47954.392    47954.392   -994.21196   -994.21196 
   12000   -13854.772   -13854.772   -14006.115   -14006.115    292.78321    292.78321    47863.568    47863.568    1173.9193    1173.9193 
Loop time of 39.7522 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.173 ns/day, 11.042 hours/ns, 25.156 timesteps/s
45.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.191     | 39.191     | 39.191     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1466     | 0.1466     | 0.1466     |   0.0 |  0.37
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.3523     | 0.3523     | 0.3523     |   0.0 |  0.89
Other   |            | 0.0618     |            |       |  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:  825586 ave 825586 max 825586 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 825586
Ave neighs/atom = 206.397
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 = 293.213202548555, Press = -7.11981384085833
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13854.772   -13854.772   -14006.115   -14006.115    292.78321    292.78321    47863.568    47863.568    1173.9193    1173.9193 
   13000   -13858.094   -13858.094   -14006.361   -14006.361     286.8321     286.8321     47943.53     47943.53   -1134.8825   -1134.8825 
Loop time of 37.2602 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.319 ns/day, 10.350 hours/ns, 26.838 timesteps/s
48.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.767     | 36.767     | 36.767     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13537    | 0.13537    | 0.13537    |   0.0 |  0.36
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.3157     | 0.3157     | 0.3157     |   0.0 |  0.85
Other   |            | 0.04176    |            |       |  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:  827618 ave 827618 max 827618 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 827618
Ave neighs/atom = 206.905
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 = 293.273521348183, Press = 1.92447666719472
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13858.094   -13858.094   -14006.361   -14006.361     286.8321     286.8321     47943.53     47943.53   -1134.8825   -1134.8825 
   14000   -13852.042   -13852.042   -14004.716   -14004.716    295.35753    295.35753    47906.289    47906.289    205.46099    205.46099 
Loop time of 36.2418 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.384 ns/day, 10.067 hours/ns, 27.592 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    | 35.775     | 35.775     | 35.775     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13467    | 0.13467    | 0.13467    |   0.0 |  0.37
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.31086    | 0.31086    | 0.31086    |   0.0 |  0.86
Other   |            | 0.02158    |            |       |  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:  825694 ave 825694 max 825694 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 825694
Ave neighs/atom = 206.423
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 = 293.125168294293, Press = -7.12024848240403
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13852.042   -13852.042   -14004.716   -14004.716    295.35753    295.35753    47906.289    47906.289    205.46099    205.46099 
   15000   -13855.991   -13855.991   -14008.067   -14008.067    294.20086    294.20086    47903.688    47903.688   -105.62408   -105.62408 
Loop time of 38.687 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.233 ns/day, 10.746 hours/ns, 25.848 timesteps/s
46.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.016     | 38.016     | 38.016     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13506    | 0.13506    | 0.13506    |   0.0 |  0.35
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.45329    | 0.45329    | 0.45329    |   0.0 |  1.17
Other   |            | 0.08219    |            |       |  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:  826452 ave 826452 max 826452 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826452
Ave neighs/atom = 206.613
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 = 293.000134788116, Press = 1.10320434895173
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13855.991   -13855.991   -14008.067   -14008.067    294.20086    294.20086    47903.688    47903.688   -105.62408   -105.62408 
   16000   -13852.501   -13852.501   -14006.654   -14006.654    298.21956    298.21956     47903.11     47903.11    129.31253    129.31253 
Loop time of 36.6491 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.357 ns/day, 10.180 hours/ns, 27.286 timesteps/s
49.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.063     | 36.063     | 36.063     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074154   | 0.074154   | 0.074154   |   0.0 |  0.20
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.43602    | 0.43602    | 0.43602    |   0.0 |  1.19
Other   |            | 0.07572    |            |       |  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:  826026 ave 826026 max 826026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826026
Ave neighs/atom = 206.506
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 = 292.952018595444, Press = -4.45229886878397
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13852.501   -13852.501   -14006.654   -14006.654    298.21956    298.21956     47903.11     47903.11    129.31253    129.31253 
   17000   -13853.569   -13853.569   -14006.288   -14006.288    295.44475    295.44475    47940.052    47940.052   -904.94411   -904.94411 
Loop time of 37.7915 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.286 ns/day, 10.498 hours/ns, 26.461 timesteps/s
47.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.133     | 37.133     | 37.133     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23493    | 0.23493    | 0.23493    |   0.0 |  0.62
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.36151    | 0.36151    | 0.36151    |   0.0 |  0.96
Other   |            | 0.06182    |            |       |  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:  826288 ave 826288 max 826288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826288
Ave neighs/atom = 206.572
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.811248611438, Press = 1.02346420421946
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13853.569   -13853.569   -14006.288   -14006.288    295.44475    295.44475    47940.052    47940.052   -904.94411   -904.94411 
   18000   -13853.709   -13853.709   -14005.507   -14005.507    293.66298    293.66298    47874.334    47874.334    1013.8532    1013.8532 
Loop time of 38.7478 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.230 ns/day, 10.763 hours/ns, 25.808 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    | 38.219     | 38.219     | 38.219     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077454   | 0.077454   | 0.077454   |   0.0 |  0.20
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.33087    | 0.33087    | 0.33087    |   0.0 |  0.85
Other   |            | 0.1208     |            |       |  0.31

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:  825570 ave 825570 max 825570 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 825570
Ave neighs/atom = 206.393
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 = 292.861995859647, Press = -3.36204357031874
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13853.709   -13853.709   -14005.507   -14005.507    293.66298    293.66298    47874.334    47874.334    1013.8532    1013.8532 
   19000   -13848.034   -13848.034   -14000.016   -14000.016    294.01896    294.01896     47945.23     47945.23   -402.86757   -402.86757 
Loop time of 38.2439 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.259 ns/day, 10.623 hours/ns, 26.148 timesteps/s
46.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.676     | 37.676     | 37.676     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094108   | 0.094108   | 0.094108   |   0.0 |  0.25
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.39196    | 0.39196    | 0.39196    |   0.0 |  1.02
Other   |            | 0.08173    |            |       |  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:  827172 ave 827172 max 827172 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 827172
Ave neighs/atom = 206.793
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 = 292.971381544431, Press = -0.662567314705457
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13848.034   -13848.034   -14000.016   -14000.016    294.01896    294.01896     47945.23     47945.23   -402.86757   -402.86757 
   20000   -13852.941   -13852.941    -14003.97    -14003.97     292.1755     292.1755    47892.968    47892.968    662.41899    662.41899 
Loop time of 37.8361 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.284 ns/day, 10.510 hours/ns, 26.430 timesteps/s
47.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.369     | 37.369     | 37.369     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074552   | 0.074552   | 0.074552   |   0.0 |  0.20
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.35095    | 0.35095    | 0.35095    |   0.0 |  0.93
Other   |            | 0.04182    |            |       |  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:  825992 ave 825992 max 825992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 825992
Ave neighs/atom = 206.498
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 = 292.985523045513, Press = -2.26325623768143
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13852.941   -13852.941    -14003.97    -14003.97     292.1755     292.1755    47892.968    47892.968    662.41899    662.41899 
   21000    -13856.36    -13856.36    -14005.52    -14005.52    288.56058    288.56058    47928.788    47928.788   -593.64137   -593.64137 
Loop time of 35.9512 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.403 ns/day, 9.986 hours/ns, 27.815 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.414     | 35.414     | 35.414     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084246   | 0.084246   | 0.084246   |   0.0 |  0.23
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.37107    | 0.37107    | 0.37107    |   0.0 |  1.03
Other   |            | 0.0816     |            |       |  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:  826174 ave 826174 max 826174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826174
Ave neighs/atom = 206.543
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 = 292.971102369255, Press = -0.469498916818893
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000    -13856.36    -13856.36    -14005.52    -14005.52    288.56058    288.56058    47928.788    47928.788   -593.64137   -593.64137 
   22000   -13856.781   -13856.781   -14007.142   -14007.142    290.88414    290.88414    47863.654    47863.654    1146.5845    1146.5845 
Loop time of 35.0066 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.468 ns/day, 9.724 hours/ns, 28.566 timesteps/s
50.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.54      | 34.54      | 34.54      |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094185   | 0.094185   | 0.094185   |   0.0 |  0.27
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.35035    | 0.35035    | 0.35035    |   0.0 |  1.00
Other   |            | 0.02162    |            |       |  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:  825790 ave 825790 max 825790 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 825790
Ave neighs/atom = 206.447
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 = 292.85667355415, Press = -3.95324501541333
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13856.781   -13856.781   -14007.142   -14007.142    290.88414    290.88414    47863.654    47863.654    1146.5845    1146.5845 
   23000   -13850.017   -13850.017   -14002.974   -14002.974     295.9066     295.9066    47979.495    47979.495    -1609.715    -1609.715 
Loop time of 40.0941 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.155 ns/day, 11.137 hours/ns, 24.941 timesteps/s
44.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.506     | 39.506     | 39.506     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15417    | 0.15417    | 0.15417    |   0.0 |  0.38
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.41201    | 0.41201    | 0.41201    |   0.0 |  1.03
Other   |            | 0.02167    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  826904 ave 826904 max 826904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826904
Ave neighs/atom = 206.726
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 = 292.868059206435, Press = 3.85857533288977
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13850.017   -13850.017   -14002.974   -14002.974     295.9066     295.9066    47979.495    47979.495    -1609.715    -1609.715 
   24000   -13856.739   -13856.739   -14005.104   -14005.104    287.02159    287.02159    47869.207    47869.207    1275.3515    1275.3515 
Loop time of 40.0599 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.157 ns/day, 11.128 hours/ns, 24.963 timesteps/s
44.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.433     | 39.433     | 39.433     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15416    | 0.15416    | 0.15416    |   0.0 |  0.38
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.41123    | 0.41123    | 0.41123    |   0.0 |  1.03
Other   |            | 0.06179    |            |       |  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:  825058 ave 825058 max 825058 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 825058
Ave neighs/atom = 206.264
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 = 292.907877046271, Press = -3.29767416110384
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13856.739   -13856.739   -14005.104   -14005.104    287.02159    287.02159    47869.207    47869.207    1275.3515    1275.3515 
   25000   -13850.136   -13850.136   -14004.515   -14004.515    298.65704    298.65704    47933.108    47933.108   -479.36012   -479.36012 
Loop time of 37.8733 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.281 ns/day, 10.520 hours/ns, 26.404 timesteps/s
47.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.346     | 37.346     | 37.346     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07404    | 0.07404    | 0.07404    |   0.0 |  0.20
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.43084    | 0.43084    | 0.43084    |   0.0 |  1.14
Other   |            | 0.02203    |            |       |  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:  827038 ave 827038 max 827038 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 827038
Ave neighs/atom = 206.76
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 = 292.876434504847, Press = 0.104375441021169
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13850.136   -13850.136   -14004.515   -14004.515    298.65704    298.65704    47933.108    47933.108   -479.36012   -479.36012 
   26000   -13854.655   -13854.655   -14006.198   -14006.198    293.17053    293.17053    47899.647    47899.647     210.3661     210.3661 
Loop time of 35.9162 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.406 ns/day, 9.977 hours/ns, 27.843 timesteps/s
49.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.367     | 35.367     | 35.367     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073004   | 0.073004   | 0.073004   |   0.0 |  0.20
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.43444    | 0.43444    | 0.43444    |   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:  825658 ave 825658 max 825658 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 825658
Ave neighs/atom = 206.415
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 = 292.868359436035, Press = -1.79726576164355
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13854.655   -13854.655   -14006.198   -14006.198    293.17053    293.17053    47899.647    47899.647     210.3661     210.3661 
   27000   -13852.918   -13852.918   -14003.893   -14003.893    292.07101    292.07101    47955.816    47955.816   -1120.3279   -1120.3279 
Loop time of 35.4367 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.438 ns/day, 9.844 hours/ns, 28.219 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.943     | 34.943     | 34.943     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093612   | 0.093612   | 0.093612   |   0.0 |  0.26
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.3581     | 0.3581     | 0.3581     |   0.0 |  1.01
Other   |            | 0.04151    |            |       |  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:  826462 ave 826462 max 826462 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826462
Ave neighs/atom = 206.615
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 = 292.923023112816, Press = 0.104987725504046
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13852.918   -13852.918   -14003.893   -14003.893    292.07101    292.07101    47955.816    47955.816   -1120.3279   -1120.3279 
   28000    -13853.01    -13853.01   -14006.358   -14006.358    296.66115    296.66115    47857.796    47857.796    1423.1818    1423.1818 
Loop time of 35.7951 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.414 ns/day, 9.943 hours/ns, 27.937 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.16      | 35.16      | 35.16      |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13373    | 0.13373    | 0.13373    |   0.0 |  0.37
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.40998    | 0.40998    | 0.40998    |   0.0 |  1.15
Other   |            | 0.09172    |            |       |  0.26

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:  825454 ave 825454 max 825454 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 825454
Ave neighs/atom = 206.363
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 = 292.90018919488, Press = -3.06080560065522
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000    -13853.01    -13853.01   -14006.358   -14006.358    296.66115    296.66115    47857.796    47857.796    1423.1818    1423.1818 
   29000   -13855.615   -13855.615   -14005.473   -14005.473    289.91002    289.91002    47938.959    47938.959   -860.87115   -860.87115 
Loop time of 35.6875 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.421 ns/day, 9.913 hours/ns, 28.021 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.109     | 35.109     | 35.109     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11393    | 0.11393    | 0.11393    |   0.0 |  0.32
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.38343    | 0.38343    | 0.38343    |   0.0 |  1.07
Other   |            | 0.0815     |            |       |  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:  826976 ave 826976 max 826976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826976
Ave neighs/atom = 206.744
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 = 292.919788913106, Press = 0.832317312834114
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -13855.615   -13855.615   -14005.473   -14005.473    289.91002    289.91002    47938.959    47938.959   -860.87115   -860.87115 
   30000   -13849.336   -13849.336   -14003.492   -14003.492    298.22406    298.22406    47884.663    47884.663    1020.3887    1020.3887 
Loop time of 35.4153 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.440 ns/day, 9.838 hours/ns, 28.236 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.796     | 34.796     | 34.796     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18653    | 0.18653    | 0.18653    |   0.0 |  0.53
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.35148    | 0.35148    | 0.35148    |   0.0 |  0.99
Other   |            | 0.08147    |            |       |  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:  825816 ave 825816 max 825816 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 825816
Ave neighs/atom = 206.454
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.973015208004, Press = -1.51761431417408
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -13849.336   -13849.336   -14003.492   -14003.492    298.22406    298.22406    47884.663    47884.663    1020.3887    1020.3887 
   31000   -13854.268   -13854.268   -14005.418   -14005.418    292.40992    292.40992    47921.567    47921.567   -338.41485   -338.41485 
Loop time of 34.5383 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.502 ns/day, 9.594 hours/ns, 28.953 timesteps/s
51.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.967     | 33.967     | 33.967     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073408   | 0.073408   | 0.073408   |   0.0 |  0.21
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.47701    | 0.47701    | 0.47701    |   0.0 |  1.38
Other   |            | 0.02133    |            |       |  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:  826588 ave 826588 max 826588 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826588
Ave neighs/atom = 206.647
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 = 293.02509966545, Press = -0.568443221932088
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -13854.268   -13854.268   -14005.418   -14005.418    292.40992    292.40992    47921.567    47921.567   -338.41485   -338.41485 
   32000   -13847.283   -13847.283   -14001.868   -14001.868    299.05547    299.05547    47934.292    47934.292   -207.39109   -207.39109 
Loop time of 35.9387 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.404 ns/day, 9.983 hours/ns, 27.825 timesteps/s
49.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.333     | 35.333     | 35.333     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22378    | 0.22378    | 0.22378    |   0.0 |  0.62
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.36033    | 0.36033    | 0.36033    |   0.0 |  1.00
Other   |            | 0.02149    |            |       |  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:  826170 ave 826170 max 826170 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826170
Ave neighs/atom = 206.542
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 = 293.054335291851, Press = -0.962533435621544
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -13847.283   -13847.283   -14001.868   -14001.868    299.05547    299.05547    47934.292    47934.292   -207.39109   -207.39109 
   33000   -13855.587   -13855.587   -14006.388   -14006.388    291.73375    291.73375    47873.432    47873.432    925.73104    925.73104 
Loop time of 38.7053 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.232 ns/day, 10.751 hours/ns, 25.836 timesteps/s
45.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.107     | 38.107     | 38.107     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.216      | 0.216      | 0.216      |   0.0 |  0.56
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.34087    | 0.34087    | 0.34087    |   0.0 |  0.88
Other   |            | 0.04146    |            |       |  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:  825880 ave 825880 max 825880 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 825880
Ave neighs/atom = 206.47
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
47912.3006994659

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0