# 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 4.049763545393944*${_u_distance}
variable latticeconst_converted equal 4.049763545393944*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.04976354539394
Lattice spacing in x,y,z = 4.04976 4.04976 4.04976
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.4976 40.4976 40.4976)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.0105112 secs

variable mass_converted equal 26.981538*${_u_mass}
variable mass_converted equal 26.981538*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_CaiYe_1996_AlCu__MO_942551040047_005
pair_coeff    * * Al
mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 66418.4903392751    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66418.4903392751/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66418.4903392751/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66418.4903392751/(1*1*${_u_distance})
variable      V0_metal equal 66418.4903392751/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66418.4903392751*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66418.4903392751 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 293.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.6825
  ghost atom cutoff = 8.6825
  binsize = 4.34125, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.6825
      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   -13121.736   -13121.736   -13273.269   -13273.269       293.15       293.15     66418.49     66418.49    2436.8796    2436.8796 
    1000   -12948.556   -12948.556   -13105.398   -13105.398    303.42217    303.42217    68220.231    68220.231    104.74087    104.74087 
Loop time of 56.8981 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.519 ns/day, 15.805 hours/ns, 17.575 timesteps/s
25.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.815     | 55.815     | 55.815     |   0.0 | 98.10
Neigh   | 0.16017    | 0.16017    | 0.16017    |   0.0 |  0.28
Comm    | 0.26463    | 0.26463    | 0.26463    |   0.0 |  0.47
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.63706    | 0.63706    | 0.63706    |   0.0 |  1.12
Other   |            | 0.02112    |            |       |  0.04

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:  637642 ave 637642 max 637642 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 637642
Ave neighs/atom = 159.411
Neighbor list builds = 2
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   -12948.556   -12948.556   -13105.398   -13105.398    303.42217    303.42217    68220.231    68220.231    104.74087    104.74087 
    2000   -12969.195   -12969.195   -13114.107   -13114.107    280.34065    280.34065    68125.638    68125.638    85.969544    85.969544 
Loop time of 55.981 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.543 ns/day, 15.550 hours/ns, 17.863 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.063     | 55.063     | 55.063     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16308    | 0.16308    | 0.16308    |   0.0 |  0.29
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.70353    | 0.70353    | 0.70353    |   0.0 |  1.26
Other   |            | 0.05129    |            |       |  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:  636250 ave 636250 max 636250 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 636250
Ave neighs/atom = 159.062
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   -12969.195   -12969.195   -13114.107   -13114.107    280.34065    280.34065    68125.638    68125.638    85.969544    85.969544 
    3000   -12954.498   -12954.498   -13110.314   -13110.314    301.43535    301.43535    68239.283    68239.283   -528.19504   -528.19504 
Loop time of 56.2736 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.535 ns/day, 15.632 hours/ns, 17.770 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.406     | 55.406     | 55.406     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20299    | 0.20299    | 0.20299    |   0.0 |  0.36
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.61367    | 0.61367    | 0.61367    |   0.0 |  1.09
Other   |            | 0.05118    |            |       |  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:  637750 ave 637750 max 637750 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 637750
Ave neighs/atom = 159.438
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   -12954.498   -12954.498   -13110.314   -13110.314    301.43535    301.43535    68239.283    68239.283   -528.19504   -528.19504 
    4000   -12965.668   -12965.668   -13114.162   -13114.162    287.27117    287.27117    68100.218    68100.218    407.99481    407.99481 
Loop time of 56.7078 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.524 ns/day, 15.752 hours/ns, 17.634 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.549     | 55.549     | 55.549     |   0.0 | 97.96
Neigh   | 0.079473   | 0.079473   | 0.079473   |   0.0 |  0.14
Comm    | 0.20364    | 0.20364    | 0.20364    |   0.0 |  0.36
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.67448    | 0.67448    | 0.67448    |   0.0 |  1.19
Other   |            | 0.2013     |            |       |  0.35

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:  637228 ave 637228 max 637228 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 637228
Ave neighs/atom = 159.307
Neighbor list builds = 1
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   -12965.668   -12965.668   -13114.162   -13114.162    287.27117    287.27117    68100.218    68100.218    407.99481    407.99481 
    5000   -12957.963   -12957.963   -13109.023   -13109.023    292.23584    292.23584    68144.037    68144.037    515.16584    515.16584 
Loop time of 55.664 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.552 ns/day, 15.462 hours/ns, 17.965 timesteps/s
25.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.796     | 54.796     | 54.796     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20309    | 0.20309    | 0.20309    |   0.0 |  0.36
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.58389    | 0.58389    | 0.58389    |   0.0 |  1.05
Other   |            | 0.08131    |            |       |  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:  637988 ave 637988 max 637988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 637988
Ave neighs/atom = 159.497
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 = 297.65955001438, Press = -297.491796991024
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   -12957.963   -12957.963   -13109.023   -13109.023    292.23584    292.23584    68144.037    68144.037    515.16584    515.16584 
    6000   -12964.159   -12964.159   -13111.831   -13111.831    285.68129    285.68129    68228.262    68228.262   -698.47635   -698.47635 
Loop time of 56.3121 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.534 ns/day, 15.642 hours/ns, 17.758 timesteps/s
25.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.323     | 55.323     | 55.323     |   0.0 | 98.24
Neigh   | 0.078239   | 0.078239   | 0.078239   |   0.0 |  0.14
Comm    | 0.25374    | 0.25374    | 0.25374    |   0.0 |  0.45
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.51571    | 0.51571    | 0.51571    |   0.0 |  0.92
Other   |            | 0.1409     |            |       |  0.25

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:  637648 ave 637648 max 637648 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 637648
Ave neighs/atom = 159.412
Neighbor list builds = 1
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 = 292.981777602249, Press = -18.1032045363796
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   -12964.159   -12964.159   -13111.831   -13111.831    285.68129    285.68129    68228.262    68228.262   -698.47635   -698.47635 
    7000   -12957.773   -12957.773   -13109.529   -13109.529    293.58133    293.58133    68163.901    68163.901    311.71462    311.71462 
Loop time of 55.7079 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.551 ns/day, 15.474 hours/ns, 17.951 timesteps/s
25.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.576     | 54.576     | 54.576     |   0.0 | 97.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24354    | 0.24354    | 0.24354    |   0.0 |  0.44
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.747      | 0.747      | 0.747      |   0.0 |  1.34
Other   |            | 0.1414     |            |       |  0.25

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:  636234 ave 636234 max 636234 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 636234
Ave neighs/atom = 159.059
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 = 293.34623421961, Press = 14.3440480384268
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   -12957.773   -12957.773   -13109.529   -13109.529    293.58133    293.58133    68163.901    68163.901    311.71462    311.71462 
    8000   -12959.442   -12959.442   -13112.531   -13112.531    296.16029    296.16029    68033.818    68033.818    1387.3904    1387.3904 
Loop time of 55.7322 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.550 ns/day, 15.481 hours/ns, 17.943 timesteps/s
25.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.98      | 54.98      | 54.98      |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15329    | 0.15329    | 0.15329    |   0.0 |  0.28
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.55779    | 0.55779    | 0.55779    |   0.0 |  1.00
Other   |            | 0.04137    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  636896 ave 636896 max 636896 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 636896
Ave neighs/atom = 159.224
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 = 293.207196502138, Press = -9.16338730938364
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   -12959.442   -12959.442   -13112.531   -13112.531    296.16029    296.16029    68033.818    68033.818    1387.3904    1387.3904 
    9000   -12962.549   -12962.549   -13113.339   -13113.339    291.71323    291.71323    68172.721    68172.721   -280.32507   -280.32507 
Loop time of 53.0601 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.628 ns/day, 14.739 hours/ns, 18.847 timesteps/s
26.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.055     | 52.055     | 52.055     |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.31161    | 0.31161    | 0.31161    |   0.0 |  0.59
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.65275    | 0.65275    | 0.65275    |   0.0 |  1.23
Other   |            | 0.04098    |            |       |  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:  638878 ave 638878 max 638878 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 638878
Ave neighs/atom = 159.72
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 = 293.616672677426, Press = -6.97716407267034
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   -12962.549   -12962.549   -13113.339   -13113.339    291.71323    291.71323    68172.721    68172.721   -280.32507   -280.32507 
   10000   -12956.005   -12956.005   -13106.641   -13106.641    291.41459    291.41459    68199.697    68199.697    175.72207    175.72207 
Loop time of 54.6523 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.581 ns/day, 15.181 hours/ns, 18.297 timesteps/s
25.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.696     | 53.696     | 53.696     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22339    | 0.22339    | 0.22339    |   0.0 |  0.41
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.62179    | 0.62179    | 0.62179    |   0.0 |  1.14
Other   |            | 0.1112     |            |       |  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:  636970 ave 636970 max 636970 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 636970
Ave neighs/atom = 159.243
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 = 293.687988449449, Press = -1.02806596894247
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   -12956.005   -12956.005   -13106.641   -13106.641    291.41459    291.41459    68199.697    68199.697    175.72207    175.72207 
   11000   -12964.352   -12964.352   -13113.962   -13113.962    289.42971    289.42971    68093.373    68093.373    571.24069    571.24069 
Loop time of 56.1809 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.538 ns/day, 15.606 hours/ns, 17.800 timesteps/s
25.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.987     | 54.987     | 54.987     |   0.0 | 97.88
Neigh   | 0.067668   | 0.067668   | 0.067668   |   0.0 |  0.12
Comm    | 0.20615    | 0.20615    | 0.20615    |   0.0 |  0.37
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.86848    | 0.86848    | 0.86848    |   0.0 |  1.55
Other   |            | 0.05136    |            |       |  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:  637462 ave 637462 max 637462 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 637462
Ave neighs/atom = 159.365
Neighbor list builds = 1
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 = 293.814105039303, Press = -1.71697667649928
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   -12964.352   -12964.352   -13113.962   -13113.962    289.42971    289.42971    68093.373    68093.373    571.24069    571.24069 
   12000   -12962.384   -12962.384   -13113.162   -13113.162    291.68949    291.68949    68125.952    68125.952    332.58937    332.58937 
Loop time of 53.586 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.612 ns/day, 14.885 hours/ns, 18.662 timesteps/s
26.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.574     | 52.574     | 52.574     |   0.0 | 98.11
Neigh   | 0.039408   | 0.039408   | 0.039408   |   0.0 |  0.07
Comm    | 0.30679    | 0.30679    | 0.30679    |   0.0 |  0.57
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.64447    | 0.64447    | 0.64447    |   0.0 |  1.20
Other   |            | 0.02082    |            |       |  0.04

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:  636944 ave 636944 max 636944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 636944
Ave neighs/atom = 159.236
Neighbor list builds = 1
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 = 293.532265533365, Press = -4.47788622298438
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   -12962.384   -12962.384   -13113.162   -13113.162    291.68949    291.68949    68125.952    68125.952    332.58937    332.58937 
   13000   -12962.383   -12962.383    -13112.95    -13112.95    291.28208    291.28208    68251.892    68251.892   -1036.3328   -1036.3328 
Loop time of 52.8839 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.634 ns/day, 14.690 hours/ns, 18.909 timesteps/s
26.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.109     | 52.109     | 52.109     |   0.0 | 98.53
Neigh   | 0.13007    | 0.13007    | 0.13007    |   0.0 |  0.25
Comm    | 0.11274    | 0.11274    | 0.11274    |   0.0 |  0.21
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.48112    | 0.48112    | 0.48112    |   0.0 |  0.91
Other   |            | 0.05089    |            |       |  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:  638182 ave 638182 max 638182 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 638182
Ave neighs/atom = 159.546
Neighbor list builds = 2
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 = 293.445941818369, Press = -1.27517046145269
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   -12962.383   -12962.383    -13112.95    -13112.95    291.28208    291.28208    68251.892    68251.892   -1036.3328   -1036.3328 
   14000   -12965.414   -12965.414   -13113.782   -13113.782    287.02726    287.02726    68053.017    68053.017    996.65788    996.65788 
Loop time of 44.7111 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.932 ns/day, 12.420 hours/ns, 22.366 timesteps/s
31.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.941     | 43.941     | 43.941     |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13286    | 0.13286    | 0.13286    |   0.0 |  0.30
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.5367     | 0.5367     | 0.5367     |   0.0 |  1.20
Other   |            | 0.1009     |            |       |  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:  635752 ave 635752 max 635752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 635752
Ave neighs/atom = 158.938
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 = 293.19109471637, Press = 4.73075471310949
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   -12965.414   -12965.414   -13113.782   -13113.782    287.02726    287.02726    68053.017    68053.017    996.65788    996.65788 
   15000   -12959.014   -12959.014   -13111.666   -13111.666    295.31633    295.31633    68100.787    68100.787    746.60399    746.60399 
Loop time of 41.1851 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.098 ns/day, 11.440 hours/ns, 24.281 timesteps/s
34.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.289     | 40.289     | 40.289     |   0.0 | 97.82
Neigh   | 0.069766   | 0.069766   | 0.069766   |   0.0 |  0.17
Comm    | 0.15344    | 0.15344    | 0.15344    |   0.0 |  0.37
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.63139    | 0.63139    | 0.63139    |   0.0 |  1.53
Other   |            | 0.04133    |            |       |  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:  634904 ave 634904 max 634904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 634904
Ave neighs/atom = 158.726
Neighbor list builds = 1
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 = 293.195965702697, Press = -3.07662917320019
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   -12959.014   -12959.014   -13111.666   -13111.666    295.31633    295.31633    68100.787    68100.787    746.60399    746.60399 
   16000   -12961.734   -12961.734   -13114.206   -13114.206     294.9675     294.9675    68189.963    68189.963   -473.79953   -473.79953 
Loop time of 39.0754 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.211 ns/day, 10.854 hours/ns, 25.592 timesteps/s
35.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.283     | 38.283     | 38.283     |   0.0 | 97.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23285    | 0.23285    | 0.23285    |   0.0 |  0.60
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.4978     | 0.4978     | 0.4978     |   0.0 |  1.27
Other   |            | 0.06129    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  637904 ave 637904 max 637904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 637904
Ave neighs/atom = 159.476
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 = 293.224301830789, Press = -2.85258978092854
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   -12961.734   -12961.734   -13114.206   -13114.206     294.9675     294.9675    68189.963    68189.963   -473.79953   -473.79953 
   17000   -12960.789   -12960.789     -13111.5     -13111.5    291.56072    291.56072    68202.523    68202.523   -383.28341   -383.28341 
Loop time of 36.9855 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.336 ns/day, 10.274 hours/ns, 27.038 timesteps/s
37.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.336     | 36.336     | 36.336     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13235    | 0.13235    | 0.13235    |   0.0 |  0.36
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.45619    | 0.45619    | 0.45619    |   0.0 |  1.23
Other   |            | 0.06081    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  636942 ave 636942 max 636942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 636942
Ave neighs/atom = 159.236
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 = 293.373115622746, Press = -0.807995380727235
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   -12960.789   -12960.789     -13111.5     -13111.5    291.56072    291.56072    68202.523    68202.523   -383.28341   -383.28341 
   18000   -12956.795   -12956.795    -13109.53    -13109.53    295.47616    295.47616    68113.849    68113.849    817.88872    817.88872 
Loop time of 34.5812 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.498 ns/day, 9.606 hours/ns, 28.917 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    | 34.053     | 34.053     | 34.053     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092541   | 0.092541   | 0.092541   |   0.0 |  0.27
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.39494    | 0.39494    | 0.39494    |   0.0 |  1.14
Other   |            | 0.04075    |            |       |  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:  636644 ave 636644 max 636644 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 636644
Ave neighs/atom = 159.161
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 = 293.362775338561, Press = 0.387051088956103
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   -12956.795   -12956.795    -13109.53    -13109.53    295.47616    295.47616    68113.849    68113.849    817.88872    817.88872 
   19000   -12964.127   -12964.127   -13118.203   -13118.203    298.07066    298.07066    68090.944    68090.944    194.56373    194.56373 
Loop time of 37.6689 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.294 ns/day, 10.464 hours/ns, 26.547 timesteps/s
37.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.941     | 36.941     | 36.941     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18573    | 0.18573    | 0.18573    |   0.0 |  0.49
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.50082    | 0.50082    | 0.50082    |   0.0 |  1.33
Other   |            | 0.04088    |            |       |  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:  637704 ave 637704 max 637704 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 637704
Ave neighs/atom = 159.426
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 = 293.428629327874, Press = -2.62840221014017
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   -12964.127   -12964.127   -13118.203   -13118.203    298.07066    298.07066    68090.944    68090.944    194.56373    194.56373 
   20000   -12962.225   -12962.225   -13110.534   -13110.534    286.91333    286.91333    68200.314    68200.314   -293.88741   -293.88741 
Loop time of 37.6679 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.294 ns/day, 10.463 hours/ns, 26.548 timesteps/s
36.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.94      | 36.94      | 36.94      |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19223    | 0.19223    | 0.19223    |   0.0 |  0.51
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.4346     | 0.4346     | 0.4346     |   0.0 |  1.15
Other   |            | 0.1008     |            |       |  0.27

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:  638028 ave 638028 max 638028 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 638028
Ave neighs/atom = 159.507
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 = 293.397968456613, Press = -2.39284624010001
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   -12962.225   -12962.225   -13110.534   -13110.534    286.91333    286.91333    68200.314    68200.314   -293.88741   -293.88741 
   21000   -12959.644   -12959.644   -13113.459   -13113.459    297.56662    297.56662    68186.221    68186.221   -320.89318   -320.89318 
Loop time of 38.0872 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.268 ns/day, 10.580 hours/ns, 26.256 timesteps/s
36.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.488     | 37.488     | 37.488     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17263    | 0.17263    | 0.17263    |   0.0 |  0.45
Output  | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 |   0.0 |  0.00
Modify  | 0.38574    | 0.38574    | 0.38574    |   0.0 |  1.01
Other   |            | 0.04099    |            |       |  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:  636172 ave 636172 max 636172 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 636172
Ave neighs/atom = 159.043
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 = 293.358895192586, Press = 2.28561809559716
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   -12959.644   -12959.644   -13113.459   -13113.459    297.56662    297.56662    68186.221    68186.221   -320.89318   -320.89318 
   22000   -12961.957   -12961.957   -13114.481   -13114.481    295.06784    295.06784    68056.824    68056.824    895.42395    895.42395 
Loop time of 36.0403 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.397 ns/day, 10.011 hours/ns, 27.747 timesteps/s
39.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.399     | 35.399     | 35.399     |   0.0 | 98.22
Neigh   | 0.093869   | 0.093869   | 0.093869   |   0.0 |  0.26
Comm    | 0.082833   | 0.082833   | 0.082833   |   0.0 |  0.23
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.40388    | 0.40388    | 0.40388    |   0.0 |  1.12
Other   |            | 0.06048    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  637392 ave 637392 max 637392 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 637392
Ave neighs/atom = 159.348
Neighbor list builds = 2
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 = 293.360694536485, Press = -1.25333442863483
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   -12961.957   -12961.957   -13114.481   -13114.481    295.06784    295.06784    68056.824    68056.824    895.42395    895.42395 
   23000   -12960.349   -12960.349   -13111.515   -13111.515    292.43972    292.43972    68157.874    68157.874    81.586759    81.586759 
Loop time of 35.6162 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.426 ns/day, 9.893 hours/ns, 28.077 timesteps/s
38.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.078     | 35.078     | 35.078     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092555   | 0.092555   | 0.092555   |   0.0 |  0.26
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.42465    | 0.42465    | 0.42465    |   0.0 |  1.19
Other   |            | 0.02075    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  638618 ave 638618 max 638618 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 638618
Ave neighs/atom = 159.655
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 = 293.317495985289, Press = -2.0157349138665
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   -12960.349   -12960.349   -13111.515   -13111.515    292.43972    292.43972    68157.874    68157.874    81.586759    81.586759 
   24000   -12964.081   -12964.081     -13113.8     -13113.8    289.64119    289.64119    68181.362    68181.362   -395.52581   -395.52581 
Loop time of 34.3808 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.513 ns/day, 9.550 hours/ns, 29.086 timesteps/s
40.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.832     | 33.832     | 33.832     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092044   | 0.092044   | 0.092044   |   0.0 |  0.27
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.37543    | 0.37543    | 0.37543    |   0.0 |  1.09
Other   |            | 0.08102    |            |       |  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:  637032 ave 637032 max 637032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 637032
Ave neighs/atom = 159.258
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 = 293.234141692053, Press = -1.09440334524843
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   -12964.081   -12964.081     -13113.8     -13113.8    289.64119    289.64119    68181.362    68181.362   -395.52581   -395.52581 
   25000    -12960.62    -12960.62   -13113.038   -13113.038    294.86384    294.86384    68181.436    68181.436   -248.58528   -248.58528 
Loop time of 33.6317 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.569 ns/day, 9.342 hours/ns, 29.734 timesteps/s
41.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.081     | 33.081     | 33.081     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092947   | 0.092947   | 0.092947   |   0.0 |  0.28
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.43629    | 0.43629    | 0.43629    |   0.0 |  1.30
Other   |            | 0.02127    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  636950 ave 636950 max 636950 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 636950
Ave neighs/atom = 159.238
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 = 293.156082539446, Press = -0.745846295785955
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    -12960.62    -12960.62   -13113.038   -13113.038    294.86384    294.86384    68181.436    68181.436   -248.58528   -248.58528 
   26000   -12965.174   -12965.174   -13114.597   -13114.597    289.06816    289.06816    68100.535    68100.535    448.37461    448.37461 
Loop time of 33.9756 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.543 ns/day, 9.438 hours/ns, 29.433 timesteps/s
41.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.165     | 33.165     | 33.165     |   0.0 | 97.61
Neigh   | 0.13891    | 0.13891    | 0.13891    |   0.0 |  0.41
Comm    | 0.09265    | 0.09265    | 0.09265    |   0.0 |  0.27
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.52877    | 0.52877    | 0.52877    |   0.0 |  1.56
Other   |            | 0.05054    |            |       |  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:  636716 ave 636716 max 636716 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 636716
Ave neighs/atom = 159.179
Neighbor list builds = 3
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 = 293.137089123009, Press = -1.13948129836701
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   -12965.174   -12965.174   -13114.597   -13114.597    289.06816    289.06816    68100.535    68100.535    448.37461    448.37461 
   27000   -12959.709   -12959.709   -13110.763   -13110.763    292.22375    292.22375    68153.022    68153.022    220.12589    220.12589 
Loop time of 31.4492 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.747 ns/day, 8.736 hours/ns, 31.797 timesteps/s
44.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.968     | 30.968     | 30.968     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11251    | 0.11251    | 0.11251    |   0.0 |  0.36
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.34805    | 0.34805    | 0.34805    |   0.0 |  1.11
Other   |            | 0.02085    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  637570 ave 637570 max 637570 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 637570
Ave neighs/atom = 159.393
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.086118737829, Press = -1.17296701444653
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   -12959.709   -12959.709   -13110.763   -13110.763    292.22375    292.22375    68153.022    68153.022    220.12589    220.12589 
   28000   -12965.982   -12965.982   -13117.834   -13117.834    293.76853    293.76853    68139.929    68139.929   -322.50141   -322.50141 
Loop time of 31.242 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.766 ns/day, 8.678 hours/ns, 32.008 timesteps/s
44.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.703     | 30.703     | 30.703     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092892   | 0.092892   | 0.092892   |   0.0 |  0.30
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.42531    | 0.42531    | 0.42531    |   0.0 |  1.36
Other   |            | 0.02094    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  637310 ave 637310 max 637310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 637310
Ave neighs/atom = 159.327
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 = 293.067462689214, Press = -1.00239247468948
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   -12965.982   -12965.982   -13117.834   -13117.834    293.76853    293.76853    68139.929    68139.929   -322.50141   -322.50141 
   29000   -12958.557   -12958.557   -13112.544   -13112.544    297.89987    297.89987     68220.25     68220.25   -661.59164   -661.59164 
Loop time of 31.3167 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.759 ns/day, 8.699 hours/ns, 31.932 timesteps/s
44.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.643     | 30.643     | 30.643     |   0.0 | 97.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18731    | 0.18731    | 0.18731    |   0.0 |  0.60
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.46525    | 0.46525    | 0.46525    |   0.0 |  1.49
Other   |            | 0.02094    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  637512 ave 637512 max 637512 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 637512
Ave neighs/atom = 159.378
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 = 292.991153499435, Press = -0.738007059808994
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   -12958.557   -12958.557   -13112.544   -13112.544    297.89987    297.89987     68220.25     68220.25   -661.59164   -661.59164 
   30000   -12963.279   -12963.279   -13112.962   -13112.962    289.57107    289.57107      68198.4      68198.4   -460.86736   -460.86736 
Loop time of 30.9688 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.790 ns/day, 8.602 hours/ns, 32.291 timesteps/s
46.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.523     | 30.523     | 30.523     |   0.0 | 98.56
Neigh   | 0.040437   | 0.040437   | 0.040437   |   0.0 |  0.13
Comm    | 0.073654   | 0.073654   | 0.073654   |   0.0 |  0.24
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.29176    | 0.29176    | 0.29176    |   0.0 |  0.94
Other   |            | 0.04045    |            |       |  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:  637908 ave 637908 max 637908 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 637908
Ave neighs/atom = 159.477
Neighbor list builds = 1
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 = 292.990070718543, Press = 0.631827466067715
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   -12963.279   -12963.279   -13112.962   -13112.962    289.57107    289.57107      68198.4      68198.4   -460.86736   -460.86736 
   31000   -12962.343   -12962.343   -13113.117   -13113.117    291.68112    291.68112    68074.241    68074.241    824.47848    824.47848 
Loop time of 29.2886 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.950 ns/day, 8.136 hours/ns, 34.143 timesteps/s
47.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.743     | 28.743     | 28.743     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13164    | 0.13164    | 0.13164    |   0.0 |  0.45
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.37309    | 0.37309    | 0.37309    |   0.0 |  1.27
Other   |            | 0.04073    |            |       |  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:  636270 ave 636270 max 636270 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 636270
Ave neighs/atom = 159.067
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
68154.3067939784

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0