# 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 3.615034341812134*${_u_distance}
variable latticeconst_converted equal 3.615034341812134*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61503434181213
Lattice spacing in x,y,z = 3.61503 3.61503 3.61503
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.1503 36.1503 36.1503)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000484943 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_HoytGarvinWebb_2003_PbCu__MO_119135752160_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 47242.9797473736    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47242.9797473736/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47242.9797473736/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47242.9797473736/(1*1*${_u_distance})
variable      V0_metal equal 47242.9797473736/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47242.9797473736*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47242.9797473736 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 = 7.77721
  ghost atom cutoff = 7.77721
  binsize = 3.8886, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.77721
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0    -14008.68    -14008.68   -14160.212   -14160.212       293.15       293.15     47242.98     47242.98    3425.9579    3425.9579 
    1000   -13843.513   -13843.513   -14001.798   -14001.798    306.21221    306.21221    48020.381    48020.381   -2254.4548   -2254.4548 
Loop time of 16.6206 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.198 ns/day, 4.617 hours/ns, 60.166 timesteps/s
75.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.307     | 16.307     | 16.307     |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072032   | 0.072032   | 0.072032   |   0.0 |  0.43
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.22059    | 0.22059    | 0.22059    |   0.0 |  1.33
Other   |            | 0.02111    |            |       |  0.13

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

Total # of neighbors = 704000
Ave neighs/atom = 176
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13843.513   -13843.513   -14001.798   -14001.798    306.21221    306.21221    48020.381    48020.381   -2254.4548   -2254.4548 
    2000   -13857.619   -13857.619   -14007.487   -14007.487    289.92864    289.92864    47881.343    47881.343    913.42667    913.42667 
Loop time of 20.5694 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.200 ns/day, 5.714 hours/ns, 48.616 timesteps/s
61.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.256     | 20.256     | 20.256     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062261   | 0.062261   | 0.062261   |   0.0 |  0.30
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.22981    | 0.22981    | 0.22981    |   0.0 |  1.12
Other   |            | 0.02084    |            |       |  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:  662584 ave 662584 max 662584 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 662584
Ave neighs/atom = 165.646
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13857.619   -13857.619   -14007.487   -14007.487    289.92864    289.92864    47881.343    47881.343    913.42667    913.42667 
    3000   -13848.604   -13848.604   -13998.409   -13998.409    289.80962    289.80962    47914.446    47914.446    888.50376    888.50376 
Loop time of 21.1413 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.087 ns/day, 5.873 hours/ns, 47.301 timesteps/s
59.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.697     | 20.697     | 20.697     |   0.0 | 97.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11206    | 0.11206    | 0.11206    |   0.0 |  0.53
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.29108    | 0.29108    | 0.29108    |   0.0 |  1.38
Other   |            | 0.04081    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  666358 ave 666358 max 666358 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 666358
Ave neighs/atom = 166.589
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13848.604   -13848.604   -13998.409   -13998.409    289.80962    289.80962    47914.446    47914.446    888.50376    888.50376 
    4000   -13857.935   -13857.935    -14005.05    -14005.05    284.60412    284.60412    47926.683    47926.683   -199.60149   -199.60149 
Loop time of 21.9708 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.932 ns/day, 6.103 hours/ns, 45.515 timesteps/s
58.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.515     | 21.515     | 21.515     |   0.0 | 97.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11337    | 0.11337    | 0.11337    |   0.0 |  0.52
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.30178    | 0.30178    | 0.30178    |   0.0 |  1.37
Other   |            | 0.04109    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  664736 ave 664736 max 664736 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 664736
Ave neighs/atom = 166.184
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13857.935   -13857.935    -14005.05    -14005.05    284.60412    284.60412    47926.683    47926.683   -199.60149   -199.60149 
    5000   -13848.148   -13848.148   -14003.543   -14003.543    300.62224    300.62224    47914.486    47914.486    453.66647    453.66647 
Loop time of 19.2123 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.497 ns/day, 5.337 hours/ns, 52.050 timesteps/s
65.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.798     | 18.798     | 18.798     |   0.0 | 97.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.112      | 0.112      | 0.112      |   0.0 |  0.58
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.26161    | 0.26161    | 0.26161    |   0.0 |  1.36
Other   |            | 0.04084    |            |       |  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:  664434 ave 664434 max 664434 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 664434
Ave neighs/atom = 166.108
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 = 295.887683134908, Press = 1.18662850946181
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13848.148   -13848.148   -14003.543   -14003.543    300.62224    300.62224    47914.486    47914.486    453.66647    453.66647 
    6000   -13856.481   -13856.481   -14008.083   -14008.083    293.28484    293.28484    47929.112    47929.112   -458.39431   -458.39431 
Loop time of 23.3034 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.708 ns/day, 6.473 hours/ns, 42.912 timesteps/s
54.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.899     | 22.899     | 22.899     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082877   | 0.082877   | 0.082877   |   0.0 |  0.36
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.27031    | 0.27031    | 0.27031    |   0.0 |  1.16
Other   |            | 0.05101    |            |       |  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:  665372 ave 665372 max 665372 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 665372
Ave neighs/atom = 166.343
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 = 293.322085016391, Press = 3.43629024574247
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13856.481   -13856.481   -14008.083   -14008.083    293.28484    293.28484    47929.112    47929.112   -458.39431   -458.39431 
    7000   -13850.652   -13850.652   -14000.502   -14000.502    289.89526    289.89526    47906.562    47906.562    800.12723    800.12723 
Loop time of 24.8634 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.475 ns/day, 6.907 hours/ns, 40.220 timesteps/s
50.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.466     | 24.466     | 24.466     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051685   | 0.051685   | 0.051685   |   0.0 |  0.21
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.32539    | 0.32539    | 0.32539    |   0.0 |  1.31
Other   |            | 0.02072    |            |       |  0.08

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:  665182 ave 665182 max 665182 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 665182
Ave neighs/atom = 166.296
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 = 293.328203319783, Press = -0.817742566278859
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13850.652   -13850.652   -14000.502   -14000.502    289.89526    289.89526    47906.562    47906.562    800.12723    800.12723 
    8000   -13854.636   -13854.636   -14006.887   -14006.887     294.5405     294.5405    47944.384    47944.384   -873.74326   -873.74326 
Loop time of 21.4572 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.027 ns/day, 5.960 hours/ns, 46.604 timesteps/s
58.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.04      | 21.04      | 21.04      |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09191    | 0.09191    | 0.09191    |   0.0 |  0.43
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.30465    | 0.30465    | 0.30465    |   0.0 |  1.42
Other   |            | 0.02084    |            |       |  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:  664882 ave 664882 max 664882 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 664882
Ave neighs/atom = 166.22
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.056691710705, Press = -3.86791147922836
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13854.636   -13854.636   -14006.887   -14006.887     294.5405     294.5405    47944.384    47944.384   -873.74326   -873.74326 
    9000   -13850.211   -13850.211   -14000.335   -14000.335     290.4252     290.4252    47883.808    47883.808    1517.1991    1517.1991 
Loop time of 21.8088 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.962 ns/day, 6.058 hours/ns, 45.853 timesteps/s
57.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.349     | 21.349     | 21.349     |   0.0 | 97.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1134     | 0.1134     | 0.1134     |   0.0 |  0.52
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.2855     | 0.2855     | 0.2855     |   0.0 |  1.31
Other   |            | 0.06104    |            |       |  0.28

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:  664824 ave 664824 max 664824 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 664824
Ave neighs/atom = 166.206
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 = 292.788470555171, Press = 2.21309725321538
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13850.211   -13850.211   -14000.335   -14000.335     290.4252     290.4252    47883.808    47883.808    1517.1991    1517.1991 
   10000   -13848.978   -13848.978   -13999.411   -13999.411    291.02237    291.02237    47995.988    47995.988   -1520.1367   -1520.1367 
Loop time of 22.5321 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.835 ns/day, 6.259 hours/ns, 44.381 timesteps/s
56.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.188     | 22.188     | 22.188     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071982   | 0.071982   | 0.071982   |   0.0 |  0.32
Output  | 0.0069289  | 0.0069289  | 0.0069289  |   0.0 |  0.03
Modify  | 0.2239     | 0.2239     | 0.2239     |   0.0 |  0.99
Other   |            | 0.04116    |            |       |  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:  665642 ave 665642 max 665642 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 665642
Ave neighs/atom = 166.411
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 = 292.848680864692, Press = -4.29645267842636
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13848.978   -13848.978   -13999.411   -13999.411    291.02237    291.02237    47995.988    47995.988   -1520.1367   -1520.1367 
   11000   -13849.924   -13849.924   -14000.764   -14000.764    291.80929    291.80929    47852.644    47852.644     2346.491     2346.491 
Loop time of 21.9418 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.938 ns/day, 6.095 hours/ns, 45.575 timesteps/s
57.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.562     | 21.562     | 21.562     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072189   | 0.072189   | 0.072189   |   0.0 |  0.33
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.24622    | 0.24622    | 0.24622    |   0.0 |  1.12
Other   |            | 0.06106    |            |       |  0.28

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:  662866 ave 662866 max 662866 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 662866
Ave neighs/atom = 165.716
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 = 292.85725669433, Press = -2.74454208255602
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13849.924   -13849.924   -14000.764   -14000.764    291.80929    291.80929    47852.644    47852.644     2346.491     2346.491 
   12000   -13854.506   -13854.506   -14000.634   -14000.634     282.6962     282.6962    47958.046    47958.046   -744.26604   -744.26604 
Loop time of 20.2534 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.266 ns/day, 5.626 hours/ns, 49.375 timesteps/s
62.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.854     | 19.854     | 19.854     |   0.0 | 98.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15254    | 0.15254    | 0.15254    |   0.0 |  0.75
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.2254     | 0.2254     | 0.2254     |   0.0 |  1.11
Other   |            | 0.02105    |            |       |  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:  666266 ave 666266 max 666266 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 666266
Ave neighs/atom = 166.566
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 = 292.993078135939, Press = 4.15490997940159
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13854.506   -13854.506   -14000.634   -14000.634     282.6962     282.6962    47958.046    47958.046   -744.26604   -744.26604 
   13000   -13850.014   -13850.014   -14002.061   -14002.061    294.14364    294.14364    47919.976    47919.976    354.18699    354.18699 
Loop time of 18.7498 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.608 ns/day, 5.208 hours/ns, 53.334 timesteps/s
67.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.369     | 18.369     | 18.369     |   0.0 | 97.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092453   | 0.092453   | 0.092453   |   0.0 |  0.49
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.24672    | 0.24672    | 0.24672    |   0.0 |  1.32
Other   |            | 0.04145    |            |       |  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:  663844 ave 663844 max 663844 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 663844
Ave neighs/atom = 165.961
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 = 293.184208225115, Press = -3.52258799396499
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13850.014   -13850.014   -14002.061   -14002.061    294.14364    294.14364    47919.976    47919.976    354.18699    354.18699 
   14000   -13851.856   -13851.856   -14003.048   -14003.048    292.49076    292.49076    47904.338    47904.338    706.94712    706.94712 
Loop time of 21.7235 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.977 ns/day, 6.034 hours/ns, 46.033 timesteps/s
58.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.266     | 21.266     | 21.266     |   0.0 | 97.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15015    | 0.15015    | 0.15015    |   0.0 |  0.69
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.28684    | 0.28684    | 0.28684    |   0.0 |  1.32
Other   |            | 0.0208     |            |       |  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:  665058 ave 665058 max 665058 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 665058
Ave neighs/atom = 166.264
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 = 293.164758633355, Press = 2.31528374282243
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13851.856   -13851.856   -14003.048   -14003.048    292.49076    292.49076    47904.338    47904.338    706.94712    706.94712 
   15000    -13856.13    -13856.13    -14004.51    -14004.51    287.05077    287.05077    47935.664    47935.664   -398.47575   -398.47575 
Loop time of 19.7517 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.374 ns/day, 5.487 hours/ns, 50.629 timesteps/s
64.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.372     | 19.372     | 19.372     |   0.0 | 98.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051759   | 0.051759   | 0.051759   |   0.0 |  0.26
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.30694    | 0.30694    | 0.30694    |   0.0 |  1.55
Other   |            | 0.02077    |            |       |  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:  665368 ave 665368 max 665368 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 665368
Ave neighs/atom = 166.342
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 = 293.156202766842, Press = -1.36680956470837
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -13856.13    -13856.13    -14004.51    -14004.51    287.05077    287.05077    47935.664    47935.664   -398.47575   -398.47575 
   16000    -13847.78    -13847.78   -14001.042   -14001.042    296.49485    296.49485    47921.925    47921.925    429.56363    429.56363 
Loop time of 21.03 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.108 ns/day, 5.842 hours/ns, 47.551 timesteps/s
60.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.588     | 20.588     | 20.588     |   0.0 | 97.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074199   | 0.074199   | 0.074199   |   0.0 |  0.35
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.32679    | 0.32679    | 0.32679    |   0.0 |  1.55
Other   |            | 0.04127    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  664568 ave 664568 max 664568 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 664568
Ave neighs/atom = 166.142
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 = 293.315294236505, Press = -0.333438944974468
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -13847.78    -13847.78   -14001.042   -14001.042    296.49485    296.49485    47921.925    47921.925    429.56363    429.56363 
   17000   -13854.562   -13854.562   -14006.144   -14006.144     293.2449     293.2449    47923.644    47923.644   -136.92001   -136.92001 
Loop time of 20.8742 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.139 ns/day, 5.798 hours/ns, 47.906 timesteps/s
59.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.467     | 20.467     | 20.467     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12178    | 0.12178    | 0.12178    |   0.0 |  0.58
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.26447    | 0.26447    | 0.26447    |   0.0 |  1.27
Other   |            | 0.02071    |            |       |  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:  664296 ave 664296 max 664296 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 664296
Ave neighs/atom = 166.074
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 = 293.47864842707, Press = 0.918368295479239
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13854.562   -13854.562   -14006.144   -14006.144     293.2449     293.2449    47923.644    47923.644   -136.92001   -136.92001 
   18000   -13847.105   -13847.105   -14001.402   -14001.402    298.49815    298.49815    47954.256    47954.256   -442.95202   -442.95202 
Loop time of 20.9223 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.130 ns/day, 5.812 hours/ns, 47.796 timesteps/s
61.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.582     | 20.582     | 20.582     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052223   | 0.052223   | 0.052223   |   0.0 |  0.25
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.24712    | 0.24712    | 0.24712    |   0.0 |  1.18
Other   |            | 0.04106    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  665608 ave 665608 max 665608 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 665608
Ave neighs/atom = 166.402
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 = 293.49460426227, Press = -2.48853520999065
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13847.105   -13847.105   -14001.402   -14001.402    298.49815    298.49815    47954.256    47954.256   -442.95202   -442.95202 
   19000   -13852.762   -13852.762   -14003.152   -14003.152    290.93932    290.93932    47881.058    47881.058    1342.2305    1342.2305 
Loop time of 18.5536 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.657 ns/day, 5.154 hours/ns, 53.898 timesteps/s
68.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.179     | 18.179     | 18.179     |   0.0 | 97.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11217    | 0.11217    | 0.11217    |   0.0 |  0.60
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.24132    | 0.24132    | 0.24132    |   0.0 |  1.30
Other   |            | 0.02095    |            |       |  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:  664642 ave 664642 max 664642 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 664642
Ave neighs/atom = 166.161
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 = 293.541491169987, Press = 2.07851118163205
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13852.762   -13852.762   -14003.152   -14003.152    290.93932    290.93932    47881.058    47881.058    1342.2305    1342.2305 
   20000    -13851.51    -13851.51   -14001.981   -14001.981    291.09627    291.09627    47986.296    47986.296   -1517.0239   -1517.0239 
Loop time of 19.6031 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.407 ns/day, 5.445 hours/ns, 51.012 timesteps/s
64.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.195     | 19.195     | 19.195     |   0.0 | 97.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12209    | 0.12209    | 0.12209    |   0.0 |  0.62
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.26463    | 0.26463    | 0.26463    |   0.0 |  1.35
Other   |            | 0.021      |            |       |  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:  665930 ave 665930 max 665930 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 665930
Ave neighs/atom = 166.482
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 = 293.636132216673, Press = -2.3259607723681
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000    -13851.51    -13851.51   -14001.981   -14001.981    291.09627    291.09627    47986.296    47986.296   -1517.0239   -1517.0239 
   21000    -13853.93    -13853.93   -14004.543   -14004.543    291.37265    291.37265    47879.278    47879.278    1171.6252    1171.6252 
Loop time of 19.7834 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.367 ns/day, 5.495 hours/ns, 50.547 timesteps/s
64.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.424     | 19.424     | 19.424     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052468   | 0.052468   | 0.052468   |   0.0 |  0.27
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.28596    | 0.28596    | 0.28596    |   0.0 |  1.45
Other   |            | 0.02114    |            |       |  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:  663330 ave 663330 max 663330 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 663330
Ave neighs/atom = 165.833
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 = 293.573168841316, Press = 0.253240619909797
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000    -13853.93    -13853.93   -14004.543   -14004.543    291.37265    291.37265    47879.278    47879.278    1171.6252    1171.6252 
   22000   -13852.327   -13852.327   -14004.984   -14004.984    295.32522    295.32522    47975.822    47975.822   -1448.0176   -1448.0176 
Loop time of 17.9973 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.801 ns/day, 4.999 hours/ns, 55.564 timesteps/s
70.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.699     | 17.699     | 17.699     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052029   | 0.052029   | 0.052029   |   0.0 |  0.29
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.2046     | 0.2046     | 0.2046     |   0.0 |  1.14
Other   |            | 0.04168    |            |       |  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:  666598 ave 666598 max 666598 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 666598
Ave neighs/atom = 166.649
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 = 293.539209637413, Press = -0.415200619775329
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13852.327   -13852.327   -14004.984   -14004.984    295.32522    295.32522    47975.822    47975.822   -1448.0176   -1448.0176 
   23000     -13855.4     -13855.4   -14005.054   -14005.054    289.51749    289.51749    47835.819    47835.819    2422.9838    2422.9838 
Loop time of 21.238 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.068 ns/day, 5.899 hours/ns, 47.085 timesteps/s
59.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.84      | 20.84      | 20.84      |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072057   | 0.072057   | 0.072057   |   0.0 |  0.34
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.28482    | 0.28482    | 0.28482    |   0.0 |  1.34
Other   |            | 0.04077    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  664666 ave 664666 max 664666 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 664666
Ave neighs/atom = 166.167
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 = 293.440457643792, Press = -1.6877762871914
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000     -13855.4     -13855.4   -14005.054   -14005.054    289.51749    289.51749    47835.819    47835.819    2422.9838    2422.9838 
   24000   -13851.035   -13851.035   -14004.343   -14004.343    296.58376    296.58376    47973.941    47973.941   -1330.5594   -1330.5594 
Loop time of 17.6831 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.886 ns/day, 4.912 hours/ns, 56.551 timesteps/s
71.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.344     | 17.344     | 17.344     |   0.0 | 98.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072097   | 0.072097   | 0.072097   |   0.0 |  0.41
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.22625    | 0.22625    | 0.22625    |   0.0 |  1.28
Other   |            | 0.04115    |            |       |  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:  667262 ave 667262 max 667262 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 667262
Ave neighs/atom = 166.815
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 = 293.385122290596, Press = 2.34113884580295
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13851.035   -13851.035   -14004.343   -14004.343    296.58376    296.58376    47973.941    47973.941   -1330.5594   -1330.5594 
   25000   -13857.297   -13857.297   -14006.249   -14006.249    288.15662    288.15662    47894.578    47894.578    546.69963    546.69963 
Loop time of 18.0351 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.791 ns/day, 5.010 hours/ns, 55.447 timesteps/s
70.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.775     | 17.775     | 17.775     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072265   | 0.072265   | 0.072265   |   0.0 |  0.40
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.1666     | 0.1666     | 0.1666     |   0.0 |  0.92
Other   |            | 0.02104    |            |       |  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:  664152 ave 664152 max 664152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 664152
Ave neighs/atom = 166.038
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 = 293.295844141091, Press = -2.81776362676712
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13857.297   -13857.297   -14006.249   -14006.249    288.15662    288.15662    47894.578    47894.578    546.69963    546.69963 
   26000   -13850.096   -13850.096   -14001.432   -14001.432    292.76883    292.76883     47913.07     47913.07    639.07596    639.07596 
Loop time of 17.231 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.014 ns/day, 4.786 hours/ns, 58.035 timesteps/s
73.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.882     | 16.882     | 16.882     |   0.0 | 97.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072522   | 0.072522   | 0.072522   |   0.0 |  0.42
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.23522    | 0.23522    | 0.23522    |   0.0 |  1.37
Other   |            | 0.04097    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  665538 ave 665538 max 665538 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 665538
Ave neighs/atom = 166.385
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 = 293.243905568482, Press = 1.92065032674696
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13850.096   -13850.096   -14001.432   -14001.432    292.76883    292.76883     47913.07     47913.07    639.07596    639.07596 
   27000   -13851.922   -13851.922   -14002.809   -14002.809    291.90003    291.90003    47963.402    47963.402   -907.41708   -907.41708 
Loop time of 17.1341 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.043 ns/day, 4.759 hours/ns, 58.363 timesteps/s
73.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.794     | 16.794     | 16.794     |   0.0 | 98.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092231   | 0.092231   | 0.092231   |   0.0 |  0.54
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.20697    | 0.20697    | 0.20697    |   0.0 |  1.21
Other   |            | 0.04114    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  665510 ave 665510 max 665510 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 665510
Ave neighs/atom = 166.377
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 = 293.206687951858, Press = -1.1044803117995
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13851.922   -13851.922   -14002.809   -14002.809    291.90003    291.90003    47963.402    47963.402   -907.41708   -907.41708 
   28000   -13855.728   -13855.728   -14004.345   -14004.345    287.50907    287.50907    47872.531    47872.531    1472.5669    1472.5669 
Loop time of 15.5282 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.564 ns/day, 4.313 hours/ns, 64.399 timesteps/s
81.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.189     | 15.189     | 15.189     |   0.0 | 97.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072602   | 0.072602   | 0.072602   |   0.0 |  0.47
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.24603    | 0.24603    | 0.24603    |   0.0 |  1.58
Other   |            | 0.02098    |            |       |  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:  664144 ave 664144 max 664144 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 664144
Ave neighs/atom = 166.036
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 = 293.242877336949, Press = 0.430780646632834
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13855.728   -13855.728   -14004.345   -14004.345    287.50907    287.50907    47872.531    47872.531    1472.5669    1472.5669 
   29000   -13850.538   -13850.538    -14000.88    -14000.88    290.84754    290.84754    47991.481    47991.481   -1518.3387   -1518.3387 
Loop time of 14.0401 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.154 ns/day, 3.900 hours/ns, 71.225 timesteps/s
90.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.742     | 13.742     | 13.742     |   0.0 | 97.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052583   | 0.052583   | 0.052583   |   0.0 |  0.37
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.20373    | 0.20373    | 0.20373    |   0.0 |  1.45
Other   |            | 0.04122    |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  666788 ave 666788 max 666788 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 666788
Ave neighs/atom = 166.697
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 = 293.233114213892, Press = -0.802438951985383
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -13850.538   -13850.538    -14000.88    -14000.88    290.84754    290.84754    47991.481    47991.481   -1518.3387   -1518.3387 
   30000   -13859.081   -13859.081   -14007.589   -14007.589    287.29902    287.29902    47810.452    47810.452    2754.5095    2754.5095 
Loop time of 19.0263 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.541 ns/day, 5.285 hours/ns, 52.559 timesteps/s
67.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.624     | 18.624     | 18.624     |   0.0 | 97.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073458   | 0.073458   | 0.073458   |   0.0 |  0.39
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.28686    | 0.28686    | 0.28686    |   0.0 |  1.51
Other   |            | 0.04169    |            |       |  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:  663620 ave 663620 max 663620 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 663620
Ave neighs/atom = 165.905
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 = 293.184635712495, Press = -0.309365499339194
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -13859.081   -13859.081   -14007.589   -14007.589    287.29902    287.29902    47810.452    47810.452    2754.5095    2754.5095 
   31000   -13851.024   -13851.024   -14004.547   -14004.547    297.00113    297.00113    47992.148    47992.148   -1868.9484   -1868.9484 
Loop time of 25.0223 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.453 ns/day, 6.951 hours/ns, 39.964 timesteps/s
51.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.548     | 24.548     | 24.548     |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073154   | 0.073154   | 0.073154   |   0.0 |  0.29
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.3793     | 0.3793     | 0.3793     |   0.0 |  1.52
Other   |            | 0.02156    |            |       |  0.09

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:  667882 ave 667882 max 667882 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 667882
Ave neighs/atom = 166.97
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 = 293.174269311469, Press = 0.813329572992201
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -13851.024   -13851.024   -14004.547   -14004.547    297.00113    297.00113    47992.148    47992.148   -1868.9484   -1868.9484 
   32000   -13853.784   -13853.784   -14004.898   -14004.898    292.34155    292.34155    47907.239    47907.239    380.38639    380.38639 
Loop time of 24.7316 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.494 ns/day, 6.870 hours/ns, 40.434 timesteps/s
51.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.196     | 24.196     | 24.196     |   0.0 | 97.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16422    | 0.16422    | 0.16422    |   0.0 |  0.66
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.28919    | 0.28919    | 0.28919    |   0.0 |  1.17
Other   |            | 0.08169    |            |       |  0.33

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:  663372 ave 663372 max 663372 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 663372
Ave neighs/atom = 165.843
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 = 293.202575676518, Press = -0.796660752898803
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -13853.784   -13853.784   -14004.898   -14004.898    292.34155    292.34155    47907.239    47907.239    380.38639    380.38639 
   33000   -13848.211   -13848.211   -14003.263   -14003.263    299.95955    299.95955     47926.96     47926.96    118.70176    118.70176 
Loop time of 27.9221 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.094 ns/day, 7.756 hours/ns, 35.814 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    | 27.508     | 27.508     | 27.508     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10337    | 0.10337    | 0.10337    |   0.0 |  0.37
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.26936    | 0.26936    | 0.26936    |   0.0 |  0.96
Other   |            | 0.04134    |            |       |  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:  665646 ave 665646 max 665646 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 665646
Ave neighs/atom = 166.411
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 = 293.245130606404, Press = 0.213080814400014
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -13848.211   -13848.211   -14003.263   -14003.263    299.95955    299.95955     47926.96     47926.96    118.70176    118.70176 
   34000    -13852.48    -13852.48   -14004.476   -14004.476    294.04791    294.04791    47946.459    47946.459   -611.62977   -611.62977 
Loop time of 28.1608 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.068 ns/day, 7.822 hours/ns, 35.510 timesteps/s
45.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.517     | 27.517     | 27.517     |   0.0 | 97.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13179    | 0.13179    | 0.13179    |   0.0 |  0.47
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.45053    | 0.45053    | 0.45053    |   0.0 |  1.60
Other   |            | 0.0616     |            |       |  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:  665086 ave 665086 max 665086 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 665086
Ave neighs/atom = 166.272
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 = 293.274318963628, Press = -0.472028079916399
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000    -13852.48    -13852.48   -14004.476   -14004.476    294.04791    294.04791    47946.459    47946.459   -611.62977   -611.62977 
   35000   -13854.711   -13854.711    -14006.07    -14006.07    292.81412    292.81412    47868.839    47868.839    1348.3419    1348.3419 
Loop time of 31.4539 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.747 ns/day, 8.737 hours/ns, 31.793 timesteps/s
40.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.875     | 30.875     | 30.875     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16678    | 0.16678    | 0.16678    |   0.0 |  0.53
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.30994    | 0.30994    | 0.30994    |   0.0 |  0.99
Other   |            | 0.1019     |            |       |  0.32

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  664706 ave 664706 max 664706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 664706
Ave neighs/atom = 166.177
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 = 293.267381839099, Press = 0.212135248176798
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -13854.711   -13854.711    -14006.07    -14006.07    292.81412    292.81412    47868.839    47868.839    1348.3419    1348.3419 
   36000   -13848.697   -13848.697   -14000.729   -14000.729    294.11582    294.11582    48011.251    48011.251   -2057.9525   -2057.9525 
Loop time of 32.0652 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.695 ns/day, 8.907 hours/ns, 31.186 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    | 31.495     | 31.495     | 31.495     |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092589   | 0.092589   | 0.092589   |   0.0 |  0.29
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.41593    | 0.41593    | 0.41593    |   0.0 |  1.30
Other   |            | 0.06176    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  666402 ave 666402 max 666402 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 666402
Ave neighs/atom = 166.601
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 = 293.270662384636, Press = -0.562615488115741
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -13848.697   -13848.697   -14000.729   -14000.729    294.11582    294.11582    48011.251    48011.251   -2057.9525   -2057.9525 
   37000   -13853.367   -13853.367   -14001.579   -14001.579    286.72599    286.72599    47861.409    47861.409    1927.9127    1927.9127 
Loop time of 32.6595 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.645 ns/day, 9.072 hours/ns, 30.619 timesteps/s
39.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.988     | 31.988     | 31.988     |   0.0 | 97.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15518    | 0.15518    | 0.15518    |   0.0 |  0.48
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.45407    | 0.45407    | 0.45407    |   0.0 |  1.39
Other   |            | 0.06186    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  662692 ave 662692 max 662692 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 662692
Ave neighs/atom = 165.673
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
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
47925.1518825482

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0