# 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 5.457114815711976*${_u_distance}
variable latticeconst_converted equal 5.457114815711976*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.45711481571198
Lattice spacing in x,y,z = 5.45711 5.45711 5.45711
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (54.5711 54.5711 54.5711)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.0308039 secs

variable mass_converted equal 28.0855*${_u_mass}
variable mass_converted equal 28.0855*1

# specify which KIM Model to use
pair_style    kim SW_LeeHwang_2012GGA_Si__MO_040570764911_000
pair_coeff    * * Si
mass          1 ${mass_converted}
mass          1 28.0855

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 162513.436448064    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 162513.436448064/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 162513.436448064/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 162513.436448064/(1*1*${_u_distance})
variable      V0_metal equal 162513.436448064/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 162513.436448064*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 162513.436448064 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 = 5.78935
  ghost atom cutoff = 5.78935
  binsize = 2.89467, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.78935
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -22415.617   -22415.617    -22718.72    -22718.72       293.15       293.15    162513.44    162513.44    1992.1423    1992.1423 
    1000   -22085.736   -22085.736   -22382.243   -22382.243    286.77059    286.77059    163448.35    163448.35     663.9812     663.9812 
Loop time of 89.7939 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.962 ns/day, 24.943 hours/ns, 11.137 timesteps/s
43.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 89.015     | 89.015     | 89.015     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11361    | 0.11361    | 0.11361    |   0.0 |  0.13
Output  | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 |   0.0 |  0.00
Modify  | 0.60951    | 0.60951    | 0.60951    |   0.0 |  0.68
Other   |            | 0.0553     |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272000 ave 272000 max 272000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272000
Ave neighs/atom = 34
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) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -22085.736   -22085.736   -22382.243   -22382.243    286.77059    286.77059    163448.35    163448.35     663.9812     663.9812 
    2000   -22120.286   -22120.286   -22421.733   -22421.733     291.5485     291.5485    163464.54    163464.54    324.05163    324.05163 
Loop time of 99.086 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.872 ns/day, 27.524 hours/ns, 10.092 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    | 98.154     | 98.154     | 98.154     |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14425    | 0.14425    | 0.14425    |   0.0 |  0.15
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.69111    | 0.69111    | 0.69111    |   0.0 |  0.70
Other   |            | 0.09622    |            |       |  0.10

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  275506 ave 275506 max 275506 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275506
Ave neighs/atom = 34.4382
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) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -22120.286   -22120.286   -22421.733   -22421.733     291.5485     291.5485    163464.54    163464.54    324.05163    324.05163 
    3000   -22099.391   -22099.391   -22406.755   -22406.755    297.27089    297.27089    163521.71    163521.71    304.31787    304.31787 
Loop time of 95.3472 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.906 ns/day, 26.485 hours/ns, 10.488 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    | 94.508     | 94.508     | 94.508     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11344    | 0.11344    | 0.11344    |   0.0 |  0.12
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.61034    | 0.61034    | 0.61034    |   0.0 |  0.64
Other   |            | 0.1157     |            |       |  0.12

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274854 ave 274854 max 274854 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274854
Ave neighs/atom = 34.3567
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) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -22099.391   -22099.391   -22406.755   -22406.755    297.27089    297.27089    163521.71    163521.71    304.31787    304.31787 
    4000   -22110.936   -22110.936   -22422.301   -22422.301    301.14068    301.14068    163482.14    163482.14    440.04812    440.04812 
Loop time of 91.1031 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.948 ns/day, 25.306 hours/ns, 10.977 timesteps/s
46.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 90.355     | 90.355     | 90.355     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10358    | 0.10358    | 0.10358    |   0.0 |  0.11
Output  | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 |   0.0 |  0.00
Modify  | 0.60887    | 0.60887    | 0.60887    |   0.0 |  0.67
Other   |            | 0.03586    |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274908 ave 274908 max 274908 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274908
Ave neighs/atom = 34.3635
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) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -22110.936   -22110.936   -22422.301   -22422.301    301.14068    301.14068    163482.14    163482.14    440.04812    440.04812 
    5000   -22108.474   -22108.474   -22413.372   -22413.372    294.88552    294.88552    163434.86    163434.86    577.71556    577.71556 
Loop time of 86.3423 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.001 ns/day, 23.984 hours/ns, 11.582 timesteps/s
49.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.456     | 85.456     | 85.456     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074247   | 0.074247   | 0.074247   |   0.0 |  0.09
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.73538    | 0.73538    | 0.73538    |   0.0 |  0.85
Other   |            | 0.07655    |            |       |  0.09

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274466 ave 274466 max 274466 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274466
Ave neighs/atom = 34.3083
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 = 294.894813753926, Press = -229.722472679068
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -22108.474   -22108.474   -22413.372   -22413.372    294.88552    294.88552    163434.86    163434.86    577.71556    577.71556 
    6000    -22104.37    -22104.37   -22414.121   -22414.121    299.57947    299.57947    163409.08    163409.08    762.36832    762.36832 
Loop time of 85.5776 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.010 ns/day, 23.772 hours/ns, 11.685 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    | 84.865     | 84.865     | 84.865     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075761   | 0.075761   | 0.075761   |   0.0 |  0.09
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.54913    | 0.54913    | 0.54913    |   0.0 |  0.64
Other   |            | 0.08719    |            |       |  0.10

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274816 ave 274816 max 274816 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274816
Ave neighs/atom = 34.352
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 = 292.673679456413, Press = -21.5798631494694
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -22104.37    -22104.37   -22414.121   -22414.121    299.57947    299.57947    163409.08    163409.08    762.36832    762.36832 
    7000   -22113.378   -22113.378   -22408.348   -22408.348    285.28423    285.28423    163461.75    163461.75    464.25849    464.25849 
Loop time of 85.8887 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.006 ns/day, 23.858 hours/ns, 11.643 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    | 85.18      | 85.18      | 85.18      |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1647     | 0.1647     | 0.1647     |   0.0 |  0.19
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.50746    | 0.50746    | 0.50746    |   0.0 |  0.59
Other   |            | 0.03599    |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274938 ave 274938 max 274938 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274938
Ave neighs/atom = 34.3672
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 = 293.11318055635, Press = -10.4926281826594
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -22113.378   -22113.378   -22408.348   -22408.348    285.28423    285.28423    163461.75    163461.75    464.25849    464.25849 
    8000   -22102.433   -22102.433   -22412.276   -22412.276    299.66858    299.66858    163548.99    163548.99    220.88819    220.88819 
Loop time of 100.496 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.860 ns/day, 27.915 hours/ns, 9.951 timesteps/s
42.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 99.611     | 99.611     | 99.611     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1938     | 0.1938     | 0.1938     |   0.0 |  0.19
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.55522    | 0.55522    | 0.55522    |   0.0 |  0.55
Other   |            | 0.1355     |            |       |  0.13

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274778 ave 274778 max 274778 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274778
Ave neighs/atom = 34.3473
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 = 293.125058303232, Press = -4.97804079335451
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -22102.433   -22102.433   -22412.276   -22412.276    299.66858    299.66858    163548.99    163548.99    220.88819    220.88819 
    9000   -22110.583   -22110.583   -22414.441   -22414.441    293.88017    293.88017    163524.97    163524.97    257.08944    257.08944 
Loop time of 99.014 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.873 ns/day, 27.504 hours/ns, 10.100 timesteps/s
43.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 98.153     | 98.153     | 98.153     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13345    | 0.13345    | 0.13345    |   0.0 |  0.13
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.61099    | 0.61099    | 0.61099    |   0.0 |  0.62
Other   |            | 0.1161     |            |       |  0.12

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274656 ave 274656 max 274656 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274656
Ave neighs/atom = 34.332
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 = 293.069203898346, Press = -3.3204651227094
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -22110.583   -22110.583   -22414.441   -22414.441    293.88017    293.88017    163524.97    163524.97    257.08944    257.08944 
   10000   -22109.111   -22109.111   -22414.177   -22414.177    295.04812    295.04812    163505.99    163505.99    303.75228    303.75228 
Loop time of 95.3595 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.906 ns/day, 26.489 hours/ns, 10.487 timesteps/s
45.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 94.638     | 94.638     | 94.638     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12392    | 0.12392    | 0.12392    |   0.0 |  0.13
Output  | 0.0068121  | 0.0068121  | 0.0068121  |   0.0 |  0.01
Modify  | 0.555      | 0.555      | 0.555      |   0.0 |  0.58
Other   |            | 0.03611    |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274562 ave 274562 max 274562 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274562
Ave neighs/atom = 34.3203
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 = 293.144523763729, Press = -3.33693478804761
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -22109.111   -22109.111   -22414.177   -22414.177    295.04812    295.04812    163505.99    163505.99    303.75228    303.75228 
   11000   -22102.042   -22102.042   -22407.144   -22407.144    295.08338    295.08338    163435.81    163435.81    648.80821    648.80821 
Loop time of 96.8161 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.892 ns/day, 26.893 hours/ns, 10.329 timesteps/s
44.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.84      | 95.84      | 95.84      |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11413    | 0.11413    | 0.11413    |   0.0 |  0.12
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.75663    | 0.75663    | 0.75663    |   0.0 |  0.78
Other   |            | 0.1058     |            |       |  0.11

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274814 ave 274814 max 274814 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274814
Ave neighs/atom = 34.3518
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 = 293.233486872252, Press = -4.17719326119116
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -22102.042   -22102.042   -22407.144   -22407.144    295.08338    295.08338    163435.81    163435.81    648.80821    648.80821 
   12000    -22110.73    -22110.73   -22414.892   -22414.892    294.17383    294.17383     163410.9     163410.9    699.53339    699.53339 
Loop time of 89.2718 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.968 ns/day, 24.798 hours/ns, 11.202 timesteps/s
48.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 88.423     | 88.423     | 88.423     |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13496    | 0.13496    | 0.13496    |   0.0 |  0.15
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.59684    | 0.59684    | 0.59684    |   0.0 |  0.67
Other   |            | 0.1174     |            |       |  0.13

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274806 ave 274806 max 274806 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274806
Ave neighs/atom = 34.3507
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 = 293.127911578695, Press = -4.53722451851603
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -22110.73    -22110.73   -22414.892   -22414.892    294.17383    294.17383     163410.9     163410.9    699.53339    699.53339 
   13000   -22107.738   -22107.738   -22412.099   -22412.099    294.36741    294.36741    163480.78    163480.78    424.92074    424.92074 
Loop time of 92.4092 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.935 ns/day, 25.669 hours/ns, 10.821 timesteps/s
46.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 91.62      | 91.62      | 91.62      |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11487    | 0.11487    | 0.11487    |   0.0 |  0.12
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.6186     | 0.6186     | 0.6186     |   0.0 |  0.67
Other   |            | 0.05604    |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274696 ave 274696 max 274696 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274696
Ave neighs/atom = 34.337
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 = 293.138087011301, Press = -3.09354136716006
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -22107.738   -22107.738   -22412.099   -22412.099    294.36741    294.36741    163480.78    163480.78    424.92074    424.92074 
   14000   -22104.563   -22104.563   -22408.087   -22408.087    293.55727    293.55727    163534.18    163534.18    244.06558    244.06558 
Loop time of 103.271 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.837 ns/day, 28.686 hours/ns, 9.683 timesteps/s
41.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 102.23     | 102.23     | 102.23     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15378    | 0.15378    | 0.15378    |   0.0 |  0.15
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.7969     | 0.7969     | 0.7969     |   0.0 |  0.77
Other   |            | 0.09541    |            |       |  0.09

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274538 ave 274538 max 274538 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274538
Ave neighs/atom = 34.3173
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 = 293.180193631644, Press = -2.11936201283352
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -22104.563   -22104.563   -22408.087   -22408.087    293.55727    293.55727    163534.18    163534.18    244.06558    244.06558 
   15000   -22109.905   -22109.905   -22416.928   -22416.928     296.9411     296.9411    163550.66    163550.66    136.71612    136.71612 
Loop time of 104.532 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.827 ns/day, 29.037 hours/ns, 9.566 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    | 103.61     | 103.61     | 103.61     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18373    | 0.18373    | 0.18373    |   0.0 |  0.18
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.63871    | 0.63871    | 0.63871    |   0.0 |  0.61
Other   |            | 0.096      |            |       |  0.09

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274834 ave 274834 max 274834 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274834
Ave neighs/atom = 34.3543
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 = 293.172915464664, Press = -1.6708413604515
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -22109.905   -22109.905   -22416.928   -22416.928     296.9411     296.9411    163550.66    163550.66    136.71612    136.71612 
   16000   -22109.023   -22109.023   -22413.792   -22413.792    294.76115    294.76115    163537.28    163537.28    186.71414    186.71414 
Loop time of 100.28 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.862 ns/day, 27.856 hours/ns, 9.972 timesteps/s
42.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 99.414     | 99.414     | 99.414     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093324   | 0.093324   | 0.093324   |   0.0 |  0.09
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.69609    | 0.69609    | 0.69609    |   0.0 |  0.69
Other   |            | 0.07638    |            |       |  0.08

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274676 ave 274676 max 274676 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274676
Ave neighs/atom = 34.3345
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 = 293.17565007993, Press = -1.94856802043968
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -22109.023   -22109.023   -22413.792   -22413.792    294.76115    294.76115    163537.28    163537.28    186.71414    186.71414 
   17000   -22107.456   -22107.456   -22414.819   -22414.819    297.27003    297.27003    163488.71    163488.71    416.01171    416.01171 
Loop time of 97.793 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.883 ns/day, 27.165 hours/ns, 10.226 timesteps/s
43.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.799     | 96.799     | 96.799     |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075494   | 0.075494   | 0.075494   |   0.0 |  0.08
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.73269    | 0.73269    | 0.73269    |   0.0 |  0.75
Other   |            | 0.1858     |            |       |  0.19

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274788 ave 274788 max 274788 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274788
Ave neighs/atom = 34.3485
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 = 293.095996105041, Press = -2.99879079499118
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -22107.456   -22107.456   -22414.819   -22414.819    297.27003    297.27003    163488.71    163488.71    416.01171    416.01171 
   18000   -22106.425   -22106.425   -22402.658   -22402.658    286.50576    286.50576    163529.67    163529.67    199.88143    199.88143 
Loop time of 97.8049 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.883 ns/day, 27.168 hours/ns, 10.224 timesteps/s
43.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.962     | 96.962     | 96.962     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11554    | 0.11554    | 0.11554    |   0.0 |  0.12
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.61061    | 0.61061    | 0.61061    |   0.0 |  0.62
Other   |            | 0.1163     |            |       |  0.12

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274670 ave 274670 max 274670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274670
Ave neighs/atom = 34.3338
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 = 293.073994713669, Press = -2.38514637000397
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -22106.425   -22106.425   -22402.658   -22402.658    286.50576    286.50576    163529.67    163529.67    199.88143    199.88143 
   19000    -22116.54    -22116.54    -22414.66    -22414.66    288.33004    288.33004    163553.44    163553.44    98.885365    98.885365 
Loop time of 99.4144 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.869 ns/day, 27.615 hours/ns, 10.059 timesteps/s
43.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 98.575     | 98.575     | 98.575     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12755    | 0.12755    | 0.12755    |   0.0 |  0.13
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.61533    | 0.61533    | 0.61533    |   0.0 |  0.62
Other   |            | 0.09617    |            |       |  0.10

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6723 ave 6723 max 6723 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:  275012 ave 275012 max 275012 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275012
Ave neighs/atom = 34.3765
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 = 293.002676724436, Press = -1.47247425868754
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -22116.54    -22116.54    -22414.66    -22414.66    288.33004    288.33004    163553.44    163553.44    98.885365    98.885365 
   20000   -22106.164   -22106.164   -22413.441   -22413.441     297.1876     297.1876    163572.58    163572.58    58.763333    58.763333 
Loop time of 99.257 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.870 ns/day, 27.571 hours/ns, 10.075 timesteps/s
42.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 98.276     | 98.276     | 98.276     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13353    | 0.13353    | 0.13353    |   0.0 |  0.13
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.79521    | 0.79521    | 0.79521    |   0.0 |  0.80
Other   |            | 0.052      |            |       |  0.05

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274604 ave 274604 max 274604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274604
Ave neighs/atom = 34.3255
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 = 292.931815342201, Press = -1.17362182516079
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -22106.164   -22106.164   -22413.441   -22413.441     297.1876     297.1876    163572.58    163572.58    58.763333    58.763333 
   21000   -22103.595   -22103.595   -22410.814   -22410.814    297.13163    297.13163    163562.99    163562.99    152.50398    152.50398 
Loop time of 97.0756 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.890 ns/day, 26.965 hours/ns, 10.301 timesteps/s
44.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.237     | 96.237     | 96.237     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093929   | 0.093929   | 0.093929   |   0.0 |  0.10
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.68882    | 0.68882    | 0.68882    |   0.0 |  0.71
Other   |            | 0.05585    |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274622 ave 274622 max 274622 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274622
Ave neighs/atom = 34.3278
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 = 292.981702301758, Press = -1.52359624649129
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -22103.595   -22103.595   -22410.814   -22410.814    297.13163    297.13163    163562.99    163562.99    152.50398    152.50398 
   22000   -22103.432   -22103.432   -22407.314   -22407.314    293.90353    293.90353    163527.04    163527.04    271.12478    271.12478 
Loop time of 87.3275 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.989 ns/day, 24.258 hours/ns, 11.451 timesteps/s
48.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.45      | 86.45      | 86.45      |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074335   | 0.074335   | 0.074335   |   0.0 |  0.09
Output  | 4.22e-05   | 4.22e-05   | 4.22e-05   |   0.0 |  0.00
Modify  | 0.72668    | 0.72668    | 0.72668    |   0.0 |  0.83
Other   |            | 0.07623    |            |       |  0.09

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274800 ave 274800 max 274800 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274800
Ave neighs/atom = 34.35
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 = 292.982236790646, Press = -2.80177288549286
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -22103.432   -22103.432   -22407.314   -22407.314    293.90353    293.90353    163527.04    163527.04    271.12478    271.12478 
   23000   -22107.354   -22107.354   -22412.855   -22412.855     295.4686     295.4686    163553.36    163553.36    185.58632    185.58632 
Loop time of 82.006 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.054 ns/day, 22.779 hours/ns, 12.194 timesteps/s
52.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.114     | 81.114     | 81.114     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11529    | 0.11529    | 0.11529    |   0.0 |  0.14
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.72015    | 0.72015    | 0.72015    |   0.0 |  0.88
Other   |            | 0.05694    |            |       |  0.07

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274662 ave 274662 max 274662 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274662
Ave neighs/atom = 34.3327
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 = 293.011505783847, Press = -1.66784916537647
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -22107.354   -22107.354   -22412.855   -22412.855     295.4686     295.4686    163553.36    163553.36    185.58632    185.58632 
   24000   -22108.652   -22108.652   -22410.327   -22410.327    291.76881    291.76881     163594.9     163594.9   -21.389652   -21.389652 
Loop time of 77.8929 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.109 ns/day, 21.637 hours/ns, 12.838 timesteps/s
54.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.085     | 77.085     | 77.085     |   0.0 | 98.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075315   | 0.075315   | 0.075315   |   0.0 |  0.10
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.63562    | 0.63562    | 0.63562    |   0.0 |  0.82
Other   |            | 0.09662    |            |       |  0.12

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274600 ave 274600 max 274600 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274600
Ave neighs/atom = 34.325
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 = 293.014555179645, Press = -1.06302085485676
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -22108.652   -22108.652   -22410.327   -22410.327    291.76881    291.76881     163594.9     163594.9   -21.389652   -21.389652 
   25000   -22098.915   -22098.915   -22402.855   -22402.855     293.9603     293.9603    163661.76    163661.76   -204.06499   -204.06499 
Loop time of 77.2048 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.119 ns/day, 21.446 hours/ns, 12.953 timesteps/s
55.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.49      | 76.49      | 76.49      |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096097   | 0.096097   | 0.096097   |   0.0 |  0.12
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.56137    | 0.56137    | 0.56137    |   0.0 |  0.73
Other   |            | 0.05726    |            |       |  0.07

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274632 ave 274632 max 274632 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274632
Ave neighs/atom = 34.329
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 = 293.035230370252, Press = -1.05750747165842
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -22098.915   -22098.915   -22402.855   -22402.855     293.9603     293.9603    163661.76    163661.76   -204.06499   -204.06499 
   26000   -22110.127   -22110.127   -22406.016   -22406.016    286.17316    286.17316    163663.42    163663.42   -301.95643   -301.95643 
Loop time of 76.2497 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.133 ns/day, 21.180 hours/ns, 13.115 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    | 75.494     | 75.494     | 75.494     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13587    | 0.13587    | 0.13587    |   0.0 |  0.18
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.58254    | 0.58254    | 0.58254    |   0.0 |  0.76
Other   |            | 0.03703    |            |       |  0.05

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274848 ave 274848 max 274848 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274848
Ave neighs/atom = 34.356
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 = 293.0499616309, Press = -1.3500199864804
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -22110.127   -22110.127   -22406.016   -22406.016    286.17316    286.17316    163663.42    163663.42   -301.95643   -301.95643 
   27000   -22105.876   -22105.876   -22405.791   -22405.791     290.0673     290.0673    163717.65    163717.65   -507.37789   -507.37789 
Loop time of 72.0501 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.199 ns/day, 20.014 hours/ns, 13.879 timesteps/s
59.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.27      | 71.27      | 71.27      |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096673   | 0.096673   | 0.096673   |   0.0 |  0.13
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.60588    | 0.60588    | 0.60588    |   0.0 |  0.84
Other   |            | 0.07743    |            |       |  0.11

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274764 ave 274764 max 274764 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274764
Ave neighs/atom = 34.3455
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 = 293.099627901626, Press = -2.38621917343628
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -22105.876   -22105.876   -22405.791   -22405.791     290.0673     290.0673    163717.65    163717.65   -507.37789   -507.37789 
   28000    -22109.44    -22109.44   -22409.474   -22409.474    290.18261    290.18261    163634.47    163634.47   -165.52139   -165.52139 
Loop time of 72.882 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.185 ns/day, 20.245 hours/ns, 13.721 timesteps/s
58.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.079     | 72.079     | 72.079     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12712    | 0.12712    | 0.12712    |   0.0 |  0.17
Output  | 0.020089   | 0.020089   | 0.020089   |   0.0 |  0.03
Modify  | 0.55855    | 0.55855    | 0.55855    |   0.0 |  0.77
Other   |            | 0.09778    |            |       |  0.13

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274690 ave 274690 max 274690 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274690
Ave neighs/atom = 34.3362
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 = 293.094056556197, Press = -1.11195830465211
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000    -22109.44    -22109.44   -22409.474   -22409.474    290.18261    290.18261    163634.47    163634.47   -165.52139   -165.52139 
   29000   -22111.031   -22111.031   -22412.858   -22412.858    291.91594    291.91594    163623.84    163623.84   -154.92729   -154.92729 
Loop time of 72.2809 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.195 ns/day, 20.078 hours/ns, 13.835 timesteps/s
59.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.549     | 71.549     | 71.549     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11689    | 0.11689    | 0.11689    |   0.0 |  0.16
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.5372     | 0.5372     | 0.5372     |   0.0 |  0.74
Other   |            | 0.07814    |            |       |  0.11

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274540 ave 274540 max 274540 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274540
Ave neighs/atom = 34.3175
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 = 293.109525345031, Press = -0.793521784343681
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -22111.031   -22111.031   -22412.858   -22412.858    291.91594    291.91594    163623.84    163623.84   -154.92729   -154.92729 
   30000   -22103.523   -22103.523   -22411.933   -22411.933    298.28265    298.28265    163670.55    163670.55   -282.74488   -282.74488 
Loop time of 73.5462 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.175 ns/day, 20.429 hours/ns, 13.597 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    | 72.815     | 72.815     | 72.815     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056014   | 0.056014   | 0.056014   |   0.0 |  0.08
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.546      | 0.546      | 0.546      |   0.0 |  0.74
Other   |            | 0.1294     |            |       |  0.18

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274506 ave 274506 max 274506 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274506
Ave neighs/atom = 34.3132
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 = 293.066969638786, Press = -0.781638682663367
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -22103.523   -22103.523   -22411.933   -22411.933    298.28265    298.28265    163670.55    163670.55   -282.74488   -282.74488 
   31000   -22104.029   -22104.029   -22411.929   -22411.929     297.7894     297.7894    163718.28    163718.28   -476.59079   -476.59079 
Loop time of 71.9473 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.201 ns/day, 19.985 hours/ns, 13.899 timesteps/s
59.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.269     | 71.269     | 71.269     |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077036   | 0.077036   | 0.077036   |   0.0 |  0.11
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.54267    | 0.54267    | 0.54267    |   0.0 |  0.75
Other   |            | 0.05808    |            |       |  0.08

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274536 ave 274536 max 274536 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274536
Ave neighs/atom = 34.317
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.049002645495, Press = -0.936529857072483
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -22104.029   -22104.029   -22411.929   -22411.929     297.7894     297.7894    163718.28    163718.28   -476.59079   -476.59079 
   32000   -22114.049   -22114.049   -22413.465   -22413.465    289.58364    289.58364    163750.23    163750.23   -670.30056   -670.30056 
Loop time of 68.9686 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.253 ns/day, 19.158 hours/ns, 14.499 timesteps/s
62.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.292     | 68.292     | 68.292     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11701    | 0.11701    | 0.11701    |   0.0 |  0.17
Output  | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 |   0.0 |  0.00
Modify  | 0.48237    | 0.48237    | 0.48237    |   0.0 |  0.70
Other   |            | 0.07761    |            |       |  0.11

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274560 ave 274560 max 274560 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274560
Ave neighs/atom = 34.32
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 = 293.048973062835, Press = -1.26911341280925
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -22114.049   -22114.049   -22413.465   -22413.465    289.58364    289.58364    163750.23    163750.23   -670.30056   -670.30056 
   33000    -22107.43    -22107.43   -22413.549   -22413.549    296.06722    296.06722    163702.23    163702.23   -451.49468   -451.49468 
Loop time of 65.0526 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.328 ns/day, 18.070 hours/ns, 15.372 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    | 64.401     | 64.401     | 64.401     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077135   | 0.077135   | 0.077135   |   0.0 |  0.12
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.53602    | 0.53602    | 0.53602    |   0.0 |  0.82
Other   |            | 0.03856    |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274494 ave 274494 max 274494 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274494
Ave neighs/atom = 34.3118
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 = 293.067266100057, Press = -0.754713847330897
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000    -22107.43    -22107.43   -22413.549   -22413.549    296.06722    296.06722    163702.23    163702.23   -451.49468   -451.49468 
   34000   -22114.602   -22114.602   -22413.685   -22413.685    289.26273    289.26273    163625.28    163625.28   -205.83417   -205.83417 
Loop time of 67.8022 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.274 ns/day, 18.834 hours/ns, 14.749 timesteps/s
63.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.243     | 67.243     | 67.243     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057272   | 0.057272   | 0.057272   |   0.0 |  0.08
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.4634     | 0.4634     | 0.4634     |   0.0 |  0.68
Other   |            | 0.03821    |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274526 ave 274526 max 274526 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274526
Ave neighs/atom = 34.3158
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 = 293.056851436244, Press = -0.377149004147141
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -22114.602   -22114.602   -22413.685   -22413.685    289.26273    289.26273    163625.28    163625.28   -205.83417   -205.83417 
   35000   -22107.994   -22107.994   -22409.786   -22409.786    291.88163    291.88163     163648.1     163648.1   -240.15397   -240.15397 
Loop time of 65.656 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.316 ns/day, 18.238 hours/ns, 15.231 timesteps/s
65.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.986     | 64.986     | 64.986     |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076499   | 0.076499   | 0.076499   |   0.0 |  0.12
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.5558     | 0.5558     | 0.5558     |   0.0 |  0.85
Other   |            | 0.03799    |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274536 ave 274536 max 274536 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274536
Ave neighs/atom = 34.317
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.059886232362, Press = -0.315047749275172
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -22107.994   -22107.994   -22409.786   -22409.786    291.88163    291.88163     163648.1     163648.1   -240.15397   -240.15397 
   36000   -22099.348   -22099.348   -22408.461   -22408.461    298.96275    298.96275    163709.42    163709.42   -402.24934   -402.24934 
Loop time of 69.8587 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.237 ns/day, 19.405 hours/ns, 14.315 timesteps/s
61.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.096     | 69.096     | 69.096     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1368     | 0.1368     | 0.1368     |   0.0 |  0.20
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.58738    | 0.58738    | 0.58738    |   0.0 |  0.84
Other   |            | 0.03804    |            |       |  0.05

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274746 ave 274746 max 274746 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274746
Ave neighs/atom = 34.3432
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 = 293.066522005658, Press = -0.307376618930688
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -22099.348   -22099.348   -22408.461   -22408.461    298.96275    298.96275    163709.42    163709.42   -402.24934   -402.24934 
   37000   -22109.883   -22109.883   -22410.622   -22410.622    290.86309    290.86309    163762.37    163762.37   -679.69379   -679.69379 
Loop time of 69.4022 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.245 ns/day, 19.278 hours/ns, 14.409 timesteps/s
61.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.642     | 68.642     | 68.642     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13675    | 0.13675    | 0.13675    |   0.0 |  0.20
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.56543    | 0.56543    | 0.56543    |   0.0 |  0.81
Other   |            | 0.05847    |            |       |  0.08

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274668 ave 274668 max 274668 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274668
Ave neighs/atom = 34.3335
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 = 293.083979252218, Press = -0.227619020296852
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -22109.883   -22109.883   -22410.622   -22410.622    290.86309    290.86309    163762.37    163762.37   -679.69379   -679.69379 
   38000    -22106.91    -22106.91    -22407.65    -22407.65    290.86423    290.86423     163771.3     163771.3   -737.32059   -737.32059 
Loop time of 62.2283 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.388 ns/day, 17.286 hours/ns, 16.070 timesteps/s
69.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.709     | 61.709     | 61.709     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078763   | 0.078763   | 0.078763   |   0.0 |  0.13
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.38718    | 0.38718    | 0.38718    |   0.0 |  0.62
Other   |            | 0.05314    |            |       |  0.09

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274426 ave 274426 max 274426 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274426
Ave neighs/atom = 34.3032
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
163589.627660878

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0