# 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 = 0.000464916 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 333.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 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   -13987.791   -13987.791       -14160       -14160       333.15       333.15    47241.699    47241.699     3893.618     3893.618 
    1000   -13799.298   -13799.298   -13979.255   -13979.255     348.1377     348.1377    48001.792    48001.792    957.15228    957.15228 
Loop time of 41.6364 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.075 ns/day, 11.566 hours/ns, 24.017 timesteps/s
41.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.132     | 41.132     | 41.132     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17464    | 0.17464    | 0.17464    |   0.0 |  0.42
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.28751    | 0.28751    | 0.28751    |   0.0 |  0.69
Other   |            | 0.04228    |            |       |  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   -13799.298   -13799.298   -13979.255   -13979.255     348.1377     348.1377    48001.792    48001.792    957.15228    957.15228 
    2000   -13817.965   -13817.965   -13990.714   -13990.714    334.19492    334.19492    47991.438    47991.438   -183.38403   -183.38403 
Loop time of 43.7696 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.974 ns/day, 12.158 hours/ns, 22.847 timesteps/s
40.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.246     | 43.246     | 43.246     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13399    | 0.13399    | 0.13399    |   0.0 |  0.31
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.34745    | 0.34745    | 0.34745    |   0.0 |  0.79
Other   |            | 0.04215    |            |       |  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:  826082 ave 826082 max 826082 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826082
Ave neighs/atom = 206.52
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   -13817.965   -13817.965   -13990.714   -13990.714    334.19492    334.19492    47991.438    47991.438   -183.38403   -183.38403 
    3000   -13803.498   -13803.498   -13976.694   -13976.694     335.0591     335.0591     48019.92     48019.92      556.321      556.321 
Loop time of 38.4934 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.245 ns/day, 10.693 hours/ns, 25.978 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    | 37.949     | 37.949     | 37.949     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15406    | 0.15406    | 0.15406    |   0.0 |  0.40
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.34821    | 0.34821    | 0.34821    |   0.0 |  0.90
Other   |            | 0.04233    |            |       |  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:  825734 ave 825734 max 825734 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 825734
Ave neighs/atom = 206.434
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   -13803.498   -13803.498   -13976.694   -13976.694     335.0591     335.0591     48019.92     48019.92      556.321      556.321 
    4000   -13816.548   -13816.548   -13985.187   -13985.187    326.24238    326.24238    47995.662    47995.662     195.5566     195.5566 
Loop time of 39.9614 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.162 ns/day, 11.100 hours/ns, 25.024 timesteps/s
44.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.519     | 39.519     | 39.519     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11368    | 0.11368    | 0.11368    |   0.0 |  0.28
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.2664     | 0.2664     | 0.2664     |   0.0 |  0.67
Other   |            | 0.06214    |            |       |  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:  825702 ave 825702 max 825702 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 825702
Ave neighs/atom = 206.425
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   -13816.548   -13816.548   -13985.187   -13985.187    326.24238    326.24238    47995.662    47995.662     195.5566     195.5566 
    5000    -13808.05    -13808.05   -13978.543   -13978.543    329.83042    329.83042    48047.868    48047.868   -529.12048   -529.12048 
Loop time of 39.4098 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.192 ns/day, 10.947 hours/ns, 25.374 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    | 38.901     | 38.901     | 38.901     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22074    | 0.22074    | 0.22074    |   0.0 |  0.56
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.20609    | 0.20609    | 0.20609    |   0.0 |  0.52
Other   |            | 0.08212    |            |       |  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:  825842 ave 825842 max 825842 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 825842
Ave neighs/atom = 206.46
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 = 339.053988043166, Press = 521.516010373739
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    -13808.05    -13808.05   -13978.543   -13978.543    329.83042    329.83042    48047.868    48047.868   -529.12048   -529.12048 
    6000   -13811.913   -13811.913   -13983.787   -13983.787    332.50301    332.50301     48068.44     48068.44   -1723.4608   -1723.4608 
Loop time of 37.6746 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.293 ns/day, 10.465 hours/ns, 26.543 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    | 37.266     | 37.266     | 37.266     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11389    | 0.11389    | 0.11389    |   0.0 |  0.30
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.25272    | 0.25272    | 0.25272    |   0.0 |  0.67
Other   |            | 0.04209    |            |       |  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:  825252 ave 825252 max 825252 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 825252
Ave neighs/atom = 206.313
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.864479873404, Press = 33.5643866509407
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   -13811.913   -13811.913   -13983.787   -13983.787    332.50301    332.50301     48068.44     48068.44   -1723.4608   -1723.4608 
    7000    -13809.97    -13809.97   -13982.953   -13982.953    334.64747    334.64747    48076.667    48076.667   -1781.7867   -1781.7867 
Loop time of 41.4878 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.083 ns/day, 11.524 hours/ns, 24.103 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    | 41.028     | 41.028     | 41.028     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074224   | 0.074224   | 0.074224   |   0.0 |  0.18
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.3231     | 0.3231     | 0.3231     |   0.0 |  0.78
Other   |            | 0.0622     |            |       |  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:  824920 ave 824920 max 824920 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 824920
Ave neighs/atom = 206.23
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.303211548546, Press = -11.7852702863781
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    -13809.97    -13809.97   -13982.953   -13982.953    334.64747    334.64747    48076.667    48076.667   -1781.7867   -1781.7867 
    8000   -13809.994   -13809.994   -13979.898   -13979.898    328.69001    328.69001      48022.9      48022.9    28.981528    28.981528 
Loop time of 44.556 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.939 ns/day, 12.377 hours/ns, 22.444 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    | 44.017     | 44.017     | 44.017     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073988   | 0.073988   | 0.073988   |   0.0 |  0.17
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.37253    | 0.37253    | 0.37253    |   0.0 |  0.84
Other   |            | 0.09237    |            |       |  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:  824220 ave 824220 max 824220 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 824220
Ave neighs/atom = 206.055
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.935373587525, Press = -8.80781674914354
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   -13809.994   -13809.994   -13979.898   -13979.898    328.69001    328.69001      48022.9      48022.9    28.981528    28.981528 
    9000   -13818.892   -13818.892   -13988.642   -13988.642      328.392      328.392    47980.089    47980.089    216.58941    216.58941 
Loop time of 41.1031 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.102 ns/day, 11.418 hours/ns, 24.329 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    | 40.463     | 40.463     | 40.463     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19455    | 0.19455    | 0.19455    |   0.0 |  0.47
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.42305    | 0.42305    | 0.42305    |   0.0 |  1.03
Other   |            | 0.02223    |            |       |  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:  825350 ave 825350 max 825350 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 825350
Ave neighs/atom = 206.338
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.882437038177, Press = 2.5583495423734
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   -13818.892   -13818.892   -13988.642   -13988.642      328.392      328.392    47980.089    47980.089    216.58941    216.58941 
   10000       -13807       -13807   -13980.697   -13980.697    336.02885    336.02885    47999.022    47999.022    709.89518    709.89518 
Loop time of 42.1767 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.049 ns/day, 11.716 hours/ns, 23.710 timesteps/s
42.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.559     | 41.559     | 41.559     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18411    | 0.18411    | 0.18411    |   0.0 |  0.44
Output  | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 |   0.0 |  0.00
Modify  | 0.37122    | 0.37122    | 0.37122    |   0.0 |  0.88
Other   |            | 0.06213    |            |       |  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:  825980 ave 825980 max 825980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 825980
Ave neighs/atom = 206.495
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.729212029961, Press = 0.255027774010427
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       -13807       -13807   -13980.697   -13980.697    336.02885    336.02885    47999.022    47999.022    709.89518    709.89518 
   11000   -13808.718   -13808.718   -13980.474   -13980.474    332.27448    332.27448    47966.845    47966.845    1582.0093    1582.0093 
Loop time of 40.1275 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.153 ns/day, 11.147 hours/ns, 24.921 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    | 39.618     | 39.618     | 39.618     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1147     | 0.1147     | 0.1147     |   0.0 |  0.29
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.33236    | 0.33236    | 0.33236    |   0.0 |  0.83
Other   |            | 0.0625     |            |       |  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:  826120 ave 826120 max 826120 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826120
Ave neighs/atom = 206.53
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.648762274761, Press = 10.7046218049385
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   -13808.718   -13808.718   -13980.474   -13980.474    332.27448    332.27448    47966.845    47966.845    1582.0093    1582.0093 
   12000   -13815.052   -13815.052   -13987.031   -13987.031     332.7043     332.7043    48000.581    48000.581   -127.54098   -127.54098 
Loop time of 38.4895 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.245 ns/day, 10.692 hours/ns, 25.981 timesteps/s
46.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.913     | 37.913     | 37.913     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1437     | 0.1437     | 0.1437     |   0.0 |  0.37
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.37064    | 0.37064    | 0.37064    |   0.0 |  0.96
Other   |            | 0.06213    |            |       |  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:  826550 ave 826550 max 826550 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826550
Ave neighs/atom = 206.637
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.482677126827, Press = 15.8510723585263
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   -13815.052   -13815.052   -13987.031   -13987.031     332.7043     332.7043    48000.581    48000.581   -127.54098   -127.54098 
   13000   -13812.357   -13812.357   -13983.818   -13983.818     331.7015     331.7015    48050.132    48050.132   -1157.6489   -1157.6489 
Loop time of 37.8261 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.284 ns/day, 10.507 hours/ns, 26.437 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    | 37.368     | 37.368     | 37.368     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10303    | 0.10303    | 0.10303    |   0.0 |  0.27
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.31243    | 0.31243    | 0.31243    |   0.0 |  0.83
Other   |            | 0.04305    |            |       |  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:  825558 ave 825558 max 825558 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 825558
Ave neighs/atom = 206.389
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.49605066035, Press = 4.9759565515974
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   -13812.357   -13812.357   -13983.818   -13983.818     331.7015     331.7015    48050.132    48050.132   -1157.6489   -1157.6489 
   14000    -13807.55    -13807.55   -13980.429   -13980.429    334.44462    334.44462    48020.184    48020.184    43.535957    43.535957 
Loop time of 38.1778 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.263 ns/day, 10.605 hours/ns, 26.193 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    | 37.619     | 37.619     | 37.619     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11421    | 0.11421    | 0.11421    |   0.0 |  0.30
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.36257    | 0.36257    | 0.36257    |   0.0 |  0.95
Other   |            | 0.08215    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  824868 ave 824868 max 824868 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 824868
Ave neighs/atom = 206.217
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.623711918919, Press = 3.74825634677845
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    -13807.55    -13807.55   -13980.429   -13980.429    334.44462    334.44462    48020.184    48020.184    43.535957    43.535957 
   15000   -13810.976   -13810.976    -13985.62    -13985.62    337.86057    337.86057     48013.15     48013.15   -214.99862   -214.99862 
Loop time of 38.0851 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.269 ns/day, 10.579 hours/ns, 26.257 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    | 37.658     | 37.658     | 37.658     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093513   | 0.093513   | 0.093513   |   0.0 |  0.25
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.3113     | 0.3113     | 0.3113     |   0.0 |  0.82
Other   |            | 0.02204    |            |       |  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:  825700 ave 825700 max 825700 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 825700
Ave neighs/atom = 206.425
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.676121134338, Press = 1.1897158857306
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   -13810.976   -13810.976    -13985.62    -13985.62    337.86057    337.86057     48013.15     48013.15   -214.99862   -214.99862 
   16000    -13810.09    -13810.09   -13984.083   -13984.083    336.60164    336.60164    47988.253    47988.253     671.4634     671.4634 
Loop time of 39.7587 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.173 ns/day, 11.044 hours/ns, 25.152 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    | 39.118     | 39.118     | 39.118     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11379    | 0.11379    | 0.11379    |   0.0 |  0.29
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.42481    | 0.42481    | 0.42481    |   0.0 |  1.07
Other   |            | 0.1024     |            |       |  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:  825282 ave 825282 max 825282 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 825282
Ave neighs/atom = 206.321
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.624291863867, Press = -0.382245811555566
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    -13810.09    -13810.09   -13984.083   -13984.083    336.60164    336.60164    47988.253    47988.253     671.4634     671.4634 
   17000   -13806.504   -13806.504   -13984.122   -13984.122    343.61363    343.61363    47917.677    47917.677    2723.5309    2723.5309 
Loop time of 37.2067 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.322 ns/day, 10.335 hours/ns, 26.877 timesteps/s
48.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.759     | 36.759     | 36.759     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094044   | 0.094044   | 0.094044   |   0.0 |  0.25
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.31147    | 0.31147    | 0.31147    |   0.0 |  0.84
Other   |            | 0.04211    |            |       |  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:  825846 ave 825846 max 825846 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 825846
Ave neighs/atom = 206.462
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.699601086567, Press = 2.43076761207254
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   -13806.504   -13806.504   -13984.122   -13984.122    343.61363    343.61363    47917.677    47917.677    2723.5309    2723.5309 
   18000    -13810.62    -13810.62   -13982.658   -13982.658    332.81914    332.81914     47968.56     47968.56    1271.3772    1271.3772 
Loop time of 37.6571 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.294 ns/day, 10.460 hours/ns, 26.555 timesteps/s
47.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.138     | 37.138     | 37.138     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13468    | 0.13468    | 0.13468    |   0.0 |  0.36
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.32099    | 0.32099    | 0.32099    |   0.0 |  0.85
Other   |            | 0.06295    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  827540 ave 827540 max 827540 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 827540
Ave neighs/atom = 206.885
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.824658376272, Press = 4.50755296305042
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    -13810.62    -13810.62   -13982.658   -13982.658    332.81914    332.81914     47968.56     47968.56    1271.3772    1271.3772 
   19000   -13811.343   -13811.343   -13980.787   -13980.787    327.80052    327.80052    48009.672    48009.672    305.24764    305.24764 
Loop time of 39.023 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.214 ns/day, 10.840 hours/ns, 25.626 timesteps/s
45.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.403     | 38.403     | 38.403     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15425    | 0.15425    | 0.15425    |   0.0 |  0.40
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.40352    | 0.40352    | 0.40352    |   0.0 |  1.03
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:  826388 ave 826388 max 826388 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826388
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 = 332.855941169634, Press = 5.06260350977483
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   -13811.343   -13811.343   -13980.787   -13980.787    327.80052    327.80052    48009.672    48009.672    305.24764    305.24764 
   20000   -13813.513   -13813.513   -13983.025   -13983.025    327.93152    327.93152    47996.575    47996.575    439.26934    439.26934 
Loop time of 36.8064 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.347 ns/day, 10.224 hours/ns, 27.169 timesteps/s
48.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.3       | 36.3       | 36.3       |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13415    | 0.13415    | 0.13415    |   0.0 |  0.36
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.34974    | 0.34974    | 0.34974    |   0.0 |  0.95
Other   |            | 0.02202    |            |       |  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:  825858 ave 825858 max 825858 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 825858
Ave neighs/atom = 206.464
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.943601831632, Press = 3.06987101615085
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   -13813.513   -13813.513   -13983.025   -13983.025    327.93152    327.93152    47996.575    47996.575    439.26934    439.26934 
   21000   -13808.112   -13808.112   -13979.752   -13979.752    332.04819    332.04819    48062.763    48062.763    -1071.931    -1071.931 
Loop time of 36.445 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.371 ns/day, 10.124 hours/ns, 27.439 timesteps/s
49.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.878     | 35.878     | 35.878     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073935   | 0.073935   | 0.073935   |   0.0 |  0.20
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.4307     | 0.4307     | 0.4307     |   0.0 |  1.18
Other   |            | 0.06221    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  825934 ave 825934 max 825934 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 825934
Ave neighs/atom = 206.483
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.901825872325, Press = 2.1333843942725
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   -13808.112   -13808.112   -13979.752   -13979.752    332.04819    332.04819    48062.763    48062.763    -1071.931    -1071.931 
   22000   -13811.467   -13811.467   -13981.386   -13981.386     328.7211     328.7211     48094.63     48094.63   -2171.1603   -2171.1603 
Loop time of 38.5872 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.239 ns/day, 10.719 hours/ns, 25.915 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    | 37.979     | 37.979     | 37.979     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20423    | 0.20423    | 0.20423    |   0.0 |  0.53
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.36127    | 0.36127    | 0.36127    |   0.0 |  0.94
Other   |            | 0.0422     |            |       |  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:  825040 ave 825040 max 825040 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 825040
Ave neighs/atom = 206.26
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.919265102591, Press = -0.749687932316172
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   -13811.467   -13811.467   -13981.386   -13981.386     328.7211     328.7211     48094.63     48094.63   -2171.1603   -2171.1603 
   23000   -13806.714   -13806.714   -13981.508   -13981.508    338.15061    338.15061    48034.586    48034.586   -300.91662   -300.91662 
Loop time of 39.2892 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.199 ns/day, 10.914 hours/ns, 25.452 timesteps/s
45.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.854     | 38.854     | 38.854     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17335    | 0.17335    | 0.17335    |   0.0 |  0.44
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.23973    | 0.23973    | 0.23973    |   0.0 |  0.61
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:  824438 ave 824438 max 824438 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 824438
Ave neighs/atom = 206.109
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.86078024914, Press = -2.29595915804513
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   -13806.714   -13806.714   -13981.508   -13981.508    338.15061    338.15061    48034.586    48034.586   -300.91662   -300.91662 
   24000   -13814.432   -13814.432   -13986.328   -13986.328    332.54434    332.54434    47965.445    47965.445    930.70893    930.70893 
Loop time of 37.0109 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.334 ns/day, 10.281 hours/ns, 27.019 timesteps/s
48.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.582     | 36.582     | 36.582     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074262   | 0.074262   | 0.074262   |   0.0 |  0.20
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.33257    | 0.33257    | 0.33257    |   0.0 |  0.90
Other   |            | 0.02229    |            |       |  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:  824902 ave 824902 max 824902 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 824902
Ave neighs/atom = 206.226
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.850978571862, Press = -0.0740266749790429
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   -13814.432   -13814.432   -13986.328   -13986.328    332.54434    332.54434    47965.445    47965.445    930.70893    930.70893 
   25000   -13809.661   -13809.661   -13982.954   -13982.954    335.24621    335.24621    47994.491    47994.491    555.30305    555.30305 
Loop time of 38.7355 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.231 ns/day, 10.760 hours/ns, 25.816 timesteps/s
45.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.099     | 38.099     | 38.099     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15322    | 0.15322    | 0.15322    |   0.0 |  0.40
Output  | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 |   0.0 |  0.00
Modify  | 0.40074    | 0.40074    | 0.40074    |   0.0 |  1.03
Other   |            | 0.08212    |            |       |  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:  826266 ave 826266 max 826266 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826266
Ave neighs/atom = 206.566
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.868884713454, Press = 1.59306713353556
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   -13809.661   -13809.661   -13982.954   -13982.954    335.24621    335.24621    47994.491    47994.491    555.30305    555.30305 
   26000   -13812.839   -13812.839   -13984.377   -13984.377    331.85104    331.85104    47983.296    47983.296    753.25778    753.25778 
Loop time of 35.4953 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.434 ns/day, 9.860 hours/ns, 28.173 timesteps/s
50.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.058     | 35.058     | 35.058     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093741   | 0.093741   | 0.093741   |   0.0 |  0.26
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.30124    | 0.30124    | 0.30124    |   0.0 |  0.85
Other   |            | 0.04202    |            |       |  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:  826310 ave 826310 max 826310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826310
Ave neighs/atom = 206.577
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.818731890276, Press = 2.44361473344008
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   -13812.839   -13812.839   -13984.377   -13984.377    331.85104    331.85104    47983.296    47983.296    753.25778    753.25778 
   27000   -13811.115   -13811.115   -13982.268   -13982.268    331.10598    331.10598    48039.079    48039.079   -681.15156   -681.15156 
Loop time of 35.6584 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.423 ns/day, 9.905 hours/ns, 28.044 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.132     | 35.132     | 35.132     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093529   | 0.093529   | 0.093529   |   0.0 |  0.26
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.41054    | 0.41054    | 0.41054    |   0.0 |  1.15
Other   |            | 0.02188    |            |       |  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:  826188 ave 826188 max 826188 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826188
Ave neighs/atom = 206.547
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.854135493541, Press = 2.28587151841906
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   -13811.115   -13811.115   -13982.268   -13982.268    331.10598    331.10598    48039.079    48039.079   -681.15156   -681.15156 
   28000   -13807.981   -13807.981   -13976.908   -13976.908    326.80018    326.80018    48089.691    48089.691   -1564.2624   -1564.2624 
Loop time of 35.5883 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.428 ns/day, 9.886 hours/ns, 28.099 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    | 35.142     | 35.142     | 35.142     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073223   | 0.073223   | 0.073223   |   0.0 |  0.21
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.35166    | 0.35166    | 0.35166    |   0.0 |  0.99
Other   |            | 0.02183    |            |       |  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:  825194 ave 825194 max 825194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 825194
Ave neighs/atom = 206.298
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.912948926315, Press = 0.628298949737124
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   -13807.981   -13807.981   -13976.908   -13976.908    326.80018    326.80018    48089.691    48089.691   -1564.2624   -1564.2624 
   29000   -13809.626   -13809.626   -13984.179   -13984.179    337.68484    337.68484    48032.393    48032.393   -555.96752   -555.96752 
Loop time of 35.9012 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.407 ns/day, 9.973 hours/ns, 27.854 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.436     | 35.436     | 35.436     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094076   | 0.094076   | 0.094076   |   0.0 |  0.26
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.32927    | 0.32927    | 0.32927    |   0.0 |  0.92
Other   |            | 0.04191    |            |       |  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:  824646 ave 824646 max 824646 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 824646
Ave neighs/atom = 206.161
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.998065881345, Press = -1.40905223132485
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   -13809.626   -13809.626   -13984.179   -13984.179    337.68484    337.68484    48032.393    48032.393   -555.96752   -555.96752 
   30000   -13812.438   -13812.438   -13982.952   -13982.952    329.86959    329.86959    47960.181    47960.181    1462.0728    1462.0728 
Loop time of 35.1926 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.455 ns/day, 9.776 hours/ns, 28.415 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    | 34.766     | 34.766     | 34.766     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073932   | 0.073932   | 0.073932   |   0.0 |  0.21
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.33072    | 0.33072    | 0.33072    |   0.0 |  0.94
Other   |            | 0.02226    |            |       |  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:  825264 ave 825264 max 825264 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 825264
Ave neighs/atom = 206.316
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.984192694247, Press = -0.418084037383657
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   -13812.438   -13812.438   -13982.952   -13982.952    329.86959    329.86959    47960.181    47960.181    1462.0728    1462.0728 
   31000   -13813.101   -13813.101   -13986.077   -13986.077    334.63344    334.63344    47982.129    47982.129    584.00925    584.00925 
Loop time of 35.8371 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.411 ns/day, 9.955 hours/ns, 27.904 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    | 35.309     | 35.309     | 35.309     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074182   | 0.074182   | 0.074182   |   0.0 |  0.21
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.39139    | 0.39139    | 0.39139    |   0.0 |  1.09
Other   |            | 0.06219    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  826318 ave 826318 max 826318 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826318
Ave neighs/atom = 206.579
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.013700109695, Press = 1.35584259592417
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   -13813.101   -13813.101   -13986.077   -13986.077    334.63344    334.63344    47982.129    47982.129    584.00925    584.00925 
   32000   -13810.301   -13810.301   -13982.544   -13982.544    333.21509    333.21509    47987.033    47987.033    744.99093    744.99093 
Loop time of 35.3754 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.442 ns/day, 9.827 hours/ns, 28.268 timesteps/s
50.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.789     | 34.789     | 34.789     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15415    | 0.15415    | 0.15415    |   0.0 |  0.44
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.37054    | 0.37054    | 0.37054    |   0.0 |  1.05
Other   |            | 0.06195    |            |       |  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:  825938 ave 825938 max 825938 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 825938
Ave neighs/atom = 206.484
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.0961517351, Press = 1.10733643702798
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   -13810.301   -13810.301   -13982.544   -13982.544    333.21509    333.21509    47987.033    47987.033    744.99093    744.99093 
   33000   -13808.897   -13808.897   -13979.297   -13979.297    329.64954    329.64954    48019.423    48019.423    177.73827    177.73827 
Loop time of 38.2917 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.256 ns/day, 10.637 hours/ns, 26.115 timesteps/s
45.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.878     | 37.878     | 37.878     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062981   | 0.062981   | 0.062981   |   0.0 |  0.16
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.32899    | 0.32899    | 0.32899    |   0.0 |  0.86
Other   |            | 0.02188    |            |       |  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:  826234 ave 826234 max 826234 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826234
Ave neighs/atom = 206.559
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.12533143519, Press = 2.10598057179068
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 
   33000   -13808.897   -13808.897   -13979.297   -13979.297    329.64954    329.64954    48019.423    48019.423    177.73827    177.73827 
   34000   -13815.168   -13815.168   -13982.765   -13982.765    324.22851    324.22851    48081.377    48081.377   -2011.7422   -2011.7422 
Loop time of 36.8007 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.348 ns/day, 10.222 hours/ns, 27.173 timesteps/s
48.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.326     | 36.326     | 36.326     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10132    | 0.10132    | 0.10132    |   0.0 |  0.28
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.35188    | 0.35188    | 0.35188    |   0.0 |  0.96
Other   |            | 0.02172    |            |       |  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:  825664 ave 825664 max 825664 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 825664
Ave neighs/atom = 206.416
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.129588266158, Press = 1.91995780346904
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 
   34000   -13815.168   -13815.168   -13982.765   -13982.765    324.22851    324.22851    48081.377    48081.377   -2011.7422   -2011.7422 
   35000   -13809.317   -13809.317   -13981.101   -13981.101    332.32893    332.32893    48096.372    48096.372   -2156.6314   -2156.6314 
Loop time of 35.0229 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.467 ns/day, 9.729 hours/ns, 28.553 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    | 34.458     | 34.458     | 34.458     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13288    | 0.13288    | 0.13288    |   0.0 |  0.38
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.41041    | 0.41041    | 0.41041    |   0.0 |  1.17
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:  824284 ave 824284 max 824284 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 824284
Ave neighs/atom = 206.071
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.07704415071, Press = -0.531737722523607
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 
   35000   -13809.317   -13809.317   -13981.101   -13981.101    332.32893    332.32893    48096.372    48096.372   -2156.6314   -2156.6314 
   36000   -13809.182   -13809.182   -13981.957   -13981.957    334.24367    334.24367    48031.196    48031.196   -409.08265   -409.08265 
Loop time of 35.1045 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.461 ns/day, 9.751 hours/ns, 28.486 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    | 34.618     | 34.618     | 34.618     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072824   | 0.072824   | 0.072824   |   0.0 |  0.21
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.37168    | 0.37168    | 0.37168    |   0.0 |  1.06
Other   |            | 0.04154    |            |       |  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:  824194 ave 824194 max 824194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 824194
Ave neighs/atom = 206.048
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
48013.4061959776

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0