# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.987558534741402*${_u_distance}
variable latticeconst_converted equal 3.987558534741402*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.9875585347414
Lattice spacing in x,y,z = 3.98756 3.98756 3.98756
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (39.8756 39.8756 39.8756)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000443935 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_JacobsenNorskovPuska_1987_Al__MO_411692133366_000
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 63404.6652224655    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 63404.6652224655/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 63404.6652224655/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 63404.6652224655/(1*1*${_u_distance})
variable      V0_metal equal 63404.6652224655/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 63404.6652224655*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 63404.6652224655 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13409.361   -13409.361   -13550.555   -13550.555       273.15       273.15    63404.665    63404.665    2378.5462    2378.5462 
    1000   -13254.757   -13254.757    -13401.42    -13401.42     283.7283     283.7283    64528.259    64528.259   -1010.8582   -1010.8582 
Loop time of 38.9968 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.216 ns/day, 10.832 hours/ns, 25.643 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    | 37.921     | 37.921     | 37.921     |   0.0 | 97.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26302    | 0.26302    | 0.26302    |   0.0 |  0.67
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.73586    | 0.73586    | 0.73586    |   0.0 |  1.89
Other   |            | 0.07675    |            |       |  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:  560000 ave 560000 max 560000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560000
Ave neighs/atom = 140
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) = 5.483 | 5.483 | 5.483 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13254.757   -13254.757    -13401.42    -13401.42     283.7283     283.7283    64528.259    64528.259   -1010.8582   -1010.8582 
    2000   -13266.291   -13266.291   -13407.737   -13407.737    273.63833    273.63833    64414.448    64414.448    6.5323718    6.5323718 
Loop time of 42.217 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.047 ns/day, 11.727 hours/ns, 23.687 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    | 41.387     | 41.387     | 41.387     |   0.0 | 98.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16523    | 0.16523    | 0.16523    |   0.0 |  0.39
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.58474    | 0.58474    | 0.58474    |   0.0 |  1.39
Other   |            | 0.08045    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6792 ave 6792 max 6792 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:  546328 ave 546328 max 546328 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 546328
Ave neighs/atom = 136.582
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) = 5.483 | 5.483 | 5.483 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13266.291   -13266.291   -13407.737   -13407.737    273.63833    273.63833    64414.448    64414.448    6.5323718    6.5323718 
    3000   -13262.799   -13262.799    -13404.55    -13404.55     274.2256     274.2256    64431.881    64431.881    21.663469    21.663469 
Loop time of 41.6511 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.074 ns/day, 11.570 hours/ns, 24.009 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    | 40.829     | 40.829     | 40.829     |   0.0 | 98.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10402    | 0.10402    | 0.10402    |   0.0 |  0.25
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.63801    | 0.63801    | 0.63801    |   0.0 |  1.53
Other   |            | 0.0802     |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6814 ave 6814 max 6814 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:  546580 ave 546580 max 546580 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 546580
Ave neighs/atom = 136.645
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) = 5.483 | 5.483 | 5.483 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13262.799   -13262.799    -13404.55    -13404.55     274.2256     274.2256    64431.881    64431.881    21.663469    21.663469 
    4000   -13262.343   -13262.343   -13404.358   -13404.358    274.73782    274.73782    64445.054    64445.054   -145.69728   -145.69728 
Loop time of 41.6445 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.075 ns/day, 11.568 hours/ns, 24.013 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    | 40.667     | 40.667     | 40.667     |   0.0 | 97.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22416    | 0.22416    | 0.22416    |   0.0 |  0.54
Output  | 0.030086   | 0.030086   | 0.030086   |   0.0 |  0.07
Modify  | 0.67267    | 0.67267    | 0.67267    |   0.0 |  1.62
Other   |            | 0.05037    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6780 ave 6780 max 6780 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:  546576 ave 546576 max 546576 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 546576
Ave neighs/atom = 136.644
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) = 5.483 | 5.483 | 5.483 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13262.343   -13262.343   -13404.358   -13404.358    274.73782    274.73782    64445.054    64445.054   -145.69728   -145.69728 
    5000   -13265.975   -13265.975   -13406.783   -13406.783    272.40269    272.40269    64407.872    64407.872    152.28548    152.28548 
Loop time of 42.0235 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.056 ns/day, 11.673 hours/ns, 23.796 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    | 41.112     | 41.112     | 41.112     |   0.0 | 97.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13526    | 0.13526    | 0.13526    |   0.0 |  0.32
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.7563     | 0.7563     | 0.7563     |   0.0 |  1.80
Other   |            | 0.02031    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6891 ave 6891 max 6891 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:  546580 ave 546580 max 546580 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 546580
Ave neighs/atom = 136.645
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 = 273.035343202735, Press = 146.728903895613
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13265.975   -13265.975   -13406.783   -13406.783    272.40269    272.40269    64407.872    64407.872    152.28548    152.28548 
    6000   -13260.534   -13260.534   -13404.501   -13404.501     278.5145     278.5145    64507.612    64507.612   -1020.0263   -1020.0263 
Loop time of 41.4456 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.085 ns/day, 11.513 hours/ns, 24.128 timesteps/s
24.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.391     | 40.391     | 40.391     |   0.0 | 97.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19916    | 0.19916    | 0.19916    |   0.0 |  0.48
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.71569    | 0.71569    | 0.71569    |   0.0 |  1.73
Other   |            | 0.1402     |            |       |  0.34

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6811 ave 6811 max 6811 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:  546612 ave 546612 max 546612 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 546612
Ave neighs/atom = 136.653
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 = 272.619783842977, Press = -6.84074718291724
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13260.534   -13260.534   -13404.501   -13404.501     278.5145     278.5145    64507.612    64507.612   -1020.0263   -1020.0263 
    7000   -13266.426   -13266.426   -13406.392   -13406.392    270.77418    270.77418    64303.316    64303.316    1647.4559    1647.4559 
Loop time of 41.172 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.099 ns/day, 11.437 hours/ns, 24.288 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    | 40.329     | 40.329     | 40.329     |   0.0 | 97.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27486    | 0.27486    | 0.27486    |   0.0 |  0.67
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.5183     | 0.5183     | 0.5183     |   0.0 |  1.26
Other   |            | 0.05026    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6827 ave 6827 max 6827 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:  546402 ave 546402 max 546402 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 546402
Ave neighs/atom = 136.601
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.018228946433, Press = -0.77771900887815
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13266.426   -13266.426   -13406.392   -13406.392    270.77418    270.77418    64303.316    64303.316    1647.4559    1647.4559 
    8000   -13263.398   -13263.398   -13407.373   -13407.373    278.52874    278.52874    64484.392    64484.392   -941.02787   -941.02787 
Loop time of 40.4302 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.137 ns/day, 11.231 hours/ns, 24.734 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    | 39.419     | 39.419     | 39.419     |   0.0 | 97.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2948     | 0.2948     | 0.2948     |   0.0 |  0.73
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.64597    | 0.64597    | 0.64597    |   0.0 |  1.60
Other   |            | 0.07023    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6786 ave 6786 max 6786 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:  546956 ave 546956 max 546956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 546956
Ave neighs/atom = 136.739
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 = 273.208910353132, Press = 10.7992413113827
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13263.398   -13263.398   -13407.373   -13407.373    278.52874    278.52874    64484.392    64484.392   -941.02787   -941.02787 
    9000   -13264.346   -13264.346   -13406.245   -13406.245    274.51307    274.51307     64449.62     64449.62   -351.00618   -351.00618 
Loop time of 41.0491 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.105 ns/day, 11.403 hours/ns, 24.361 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    | 40.047     | 40.047     | 40.047     |   0.0 | 97.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30474    | 0.30474    | 0.30474    |   0.0 |  0.74
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.67765    | 0.67765    | 0.67765    |   0.0 |  1.65
Other   |            | 0.02013    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6870 ave 6870 max 6870 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:  546478 ave 546478 max 546478 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 546478
Ave neighs/atom = 136.619
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 = 273.379525956642, Press = -2.34100579340472
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13264.346   -13264.346   -13406.245   -13406.245    274.51307    274.51307     64449.62     64449.62   -351.00618   -351.00618 
   10000   -13264.384   -13264.384   -13405.199   -13405.199    272.41635    272.41635    64380.213    64380.213    712.03565    712.03565 
Loop time of 41.7897 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.067 ns/day, 11.608 hours/ns, 23.929 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    | 40.869     | 40.869     | 40.869     |   0.0 | 97.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22404    | 0.22404    | 0.22404    |   0.0 |  0.54
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.67683    | 0.67683    | 0.67683    |   0.0 |  1.62
Other   |            | 0.02022    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6749 ave 6749 max 6749 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:  546552 ave 546552 max 546552 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 546552
Ave neighs/atom = 136.638
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 = 273.587292995561, Press = 3.61376391297526
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13264.384   -13264.384   -13405.199   -13405.199    272.41635    272.41635    64380.213    64380.213    712.03565    712.03565 
   11000   -13262.099   -13262.099   -13402.271   -13402.271    271.17269    271.17269    64484.771    64484.771   -510.35323   -510.35323 
Loop time of 41.2974 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.092 ns/day, 11.472 hours/ns, 24.215 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    | 40.595     | 40.595     | 40.595     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074855   | 0.074855   | 0.074855   |   0.0 |  0.18
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.54716    | 0.54716    | 0.54716    |   0.0 |  1.32
Other   |            | 0.08024    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6863 ave 6863 max 6863 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:  546786 ave 546786 max 546786 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 546786
Ave neighs/atom = 136.696
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 = 273.584803437011, Press = 3.45582938646261
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13262.099   -13262.099   -13402.271   -13402.271    271.17269    271.17269    64484.771    64484.771   -510.35323   -510.35323 
   12000   -13262.155   -13262.155   -13401.257   -13401.257    269.10255    269.10255    64420.315    64420.315    414.16646    414.16646 
Loop time of 41.1989 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.097 ns/day, 11.444 hours/ns, 24.272 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    | 40.136     | 40.136     | 40.136     |   0.0 | 97.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28939    | 0.28939    | 0.28939    |   0.0 |  0.70
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.64284    | 0.64284    | 0.64284    |   0.0 |  1.56
Other   |            | 0.1303     |            |       |  0.32

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6721 ave 6721 max 6721 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:  546406 ave 546406 max 546406 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 546406
Ave neighs/atom = 136.601
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.638796255151, Press = -1.49134255587849
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13262.155   -13262.155   -13401.257   -13401.257    269.10255    269.10255    64420.315    64420.315    414.16646    414.16646 
   13000   -13265.843   -13265.843   -13407.311   -13407.311    273.68054    273.68054    64418.549    64418.549   0.61560869   0.61560869 
Loop time of 41.5847 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.078 ns/day, 11.551 hours/ns, 24.047 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    | 40.496     | 40.496     | 40.496     |   0.0 | 97.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27513    | 0.27513    | 0.27513    |   0.0 |  0.66
Output  | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 |   0.0 |  0.00
Modify  | 0.7927     | 0.7927     | 0.7927     |   0.0 |  1.91
Other   |            | 0.02058    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6873 ave 6873 max 6873 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:  546678 ave 546678 max 546678 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 546678
Ave neighs/atom = 136.669
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 = 273.497667950718, Press = 3.96696549080399
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13265.843   -13265.843   -13407.311   -13407.311    273.68054    273.68054    64418.549    64418.549   0.61560869   0.61560869 
   14000   -13257.285   -13257.285   -13399.527   -13399.527    275.17549    275.17549    64574.241    64574.241   -1535.0141   -1535.0141 
Loop time of 40.8814 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.113 ns/day, 11.356 hours/ns, 24.461 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    | 39.914     | 39.914     | 39.914     |   0.0 | 97.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18407    | 0.18407    | 0.18407    |   0.0 |  0.45
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.71316    | 0.71316    | 0.71316    |   0.0 |  1.74
Other   |            | 0.07016    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6749 ave 6749 max 6749 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:  546684 ave 546684 max 546684 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 546684
Ave neighs/atom = 136.671
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 = 273.525241690339, Press = -1.31338833375814
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13257.285   -13257.285   -13399.527   -13399.527    275.17549    275.17549    64574.241    64574.241   -1535.0141   -1535.0141 
   15000   -13265.426   -13265.426   -13408.344   -13408.344    276.48392    276.48392     64335.53     64335.53    1102.0081    1102.0081 
Loop time of 40.6706 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.124 ns/day, 11.297 hours/ns, 24.588 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    | 39.71      | 39.71      | 39.71      |   0.0 | 97.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29709    | 0.29709    | 0.29709    |   0.0 |  0.73
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.58341    | 0.58341    | 0.58341    |   0.0 |  1.43
Other   |            | 0.08017    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6844 ave 6844 max 6844 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:  546220 ave 546220 max 546220 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 546220
Ave neighs/atom = 136.555
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 = 273.615922328921, Press = -0.714015557911204
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13265.426   -13265.426   -13408.344   -13408.344    276.48392    276.48392     64335.53     64335.53    1102.0081    1102.0081 
   16000    -13259.58    -13259.58   -13401.421   -13401.421    274.40144    274.40144    64454.758    64454.758    14.585115    14.585115 
Loop time of 39.5911 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.182 ns/day, 10.998 hours/ns, 25.258 timesteps/s
26.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.807     | 38.807     | 38.807     |   0.0 | 98.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094204   | 0.094204   | 0.094204   |   0.0 |  0.24
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.66981    | 0.66981    | 0.66981    |   0.0 |  1.69
Other   |            | 0.02021    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6714 ave 6714 max 6714 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:  546868 ave 546868 max 546868 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 546868
Ave neighs/atom = 136.717
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 = 273.651816945415, Press = 3.3669227957135
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -13259.58    -13259.58   -13401.421   -13401.421    274.40144    274.40144    64454.758    64454.758    14.585115    14.585115 
   17000   -13262.383   -13262.383   -13403.643   -13403.643    273.27589    273.27589     64490.09     64490.09   -664.59399   -664.59399 
Loop time of 39.29 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.199 ns/day, 10.914 hours/ns, 25.452 timesteps/s
26.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.574     | 38.574     | 38.574     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10532    | 0.10532    | 0.10532    |   0.0 |  0.27
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.50988    | 0.50988    | 0.50988    |   0.0 |  1.30
Other   |            | 0.1004     |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6903 ave 6903 max 6903 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:  546502 ave 546502 max 546502 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 546502
Ave neighs/atom = 136.625
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 = 273.540561270109, Press = -0.231295966988793
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13262.383   -13262.383   -13403.643   -13403.643    273.27589    273.27589     64490.09     64490.09   -664.59399   -664.59399 
   18000   -13263.801   -13263.801   -13405.304   -13405.304    273.74659    273.74659    64364.191    64364.191    932.53272    932.53272 
Loop time of 35.3951 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.441 ns/day, 9.832 hours/ns, 28.253 timesteps/s
29.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.626     | 34.626     | 34.626     |   0.0 | 97.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18455    | 0.18455    | 0.18455    |   0.0 |  0.52
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.54407    | 0.54407    | 0.54407    |   0.0 |  1.54
Other   |            | 0.04012    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6754 ave 6754 max 6754 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:  546386 ave 546386 max 546386 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 546386
Ave neighs/atom = 136.596
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 = 273.481182131355, Press = -0.322463917735317
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13263.801   -13263.801   -13405.304   -13405.304    273.74659    273.74659    64364.191    64364.191    932.53272    932.53272 
   19000   -13261.915   -13261.915    -13403.19    -13403.19    273.30656    273.30656    64441.182    64441.182    27.736198    27.736198 
Loop time of 31.5573 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.738 ns/day, 8.766 hours/ns, 31.688 timesteps/s
32.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.876     | 30.876     | 30.876     |   0.0 | 97.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13496    | 0.13496    | 0.13496    |   0.0 |  0.43
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.46647    | 0.46647    | 0.46647    |   0.0 |  1.48
Other   |            | 0.08007    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6876 ave 6876 max 6876 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:  546830 ave 546830 max 546830 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 546830
Ave neighs/atom = 136.708
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 = 273.465456779269, Press = 2.85158676401648
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13261.915   -13261.915    -13403.19    -13403.19    273.30656    273.30656    64441.182    64441.182    27.736198    27.736198 
   20000   -13266.485   -13266.485   -13407.065   -13407.065    271.96257    271.96257    64485.772    64485.772   -912.02359   -912.02359 
Loop time of 31.0328 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.784 ns/day, 8.620 hours/ns, 32.224 timesteps/s
33.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.329     | 30.329     | 30.329     |   0.0 | 97.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084825   | 0.084825   | 0.084825   |   0.0 |  0.27
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.53792    | 0.53792    | 0.53792    |   0.0 |  1.73
Other   |            | 0.08051    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6854 ave 6854 max 6854 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:  546552 ave 546552 max 546552 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 546552
Ave neighs/atom = 136.638
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 = 273.50601647077, Press = -0.612811623041361
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13266.485   -13266.485   -13407.065   -13407.065    271.96257    271.96257    64485.772    64485.772   -912.02359   -912.02359 
   21000   -13261.578   -13261.578   -13403.675   -13403.675    274.89689    274.89689    64347.101    64347.101    1344.0264    1344.0264 
Loop time of 29.5022 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.929 ns/day, 8.195 hours/ns, 33.896 timesteps/s
35.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.851     | 28.851     | 28.851     |   0.0 | 97.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12425    | 0.12425    | 0.12425    |   0.0 |  0.42
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.48654    | 0.48654    | 0.48654    |   0.0 |  1.65
Other   |            | 0.0402     |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6762 ave 6762 max 6762 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:  546448 ave 546448 max 546448 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 546448
Ave neighs/atom = 136.612
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 = 273.438091158779, Press = 0.265418185517781
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13261.578   -13261.578   -13403.675   -13403.675    274.89689    274.89689    64347.101    64347.101    1344.0264    1344.0264 
   22000   -13271.874   -13271.874    -13409.36    -13409.36     265.9765     265.9765    64452.008    64452.008   -705.63719   -705.63719 
Loop time of 26.6432 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.243 ns/day, 7.401 hours/ns, 37.533 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    | 26.074     | 26.074     | 26.074     |   0.0 | 97.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11124    | 0.11124    | 0.11124    |   0.0 |  0.42
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.41772    | 0.41772    | 0.41772    |   0.0 |  1.57
Other   |            | 0.04       |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6809 ave 6809 max 6809 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:  546764 ave 546764 max 546764 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 546764
Ave neighs/atom = 136.691
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 = 273.344722706807, Press = 3.00762198182202
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13271.874   -13271.874    -13409.36    -13409.36     265.9765     265.9765    64452.008    64452.008   -705.63719   -705.63719 
   23000   -13259.649   -13259.649   -13401.419   -13401.419    274.26425    274.26425    64478.968    64478.968   -340.24995   -340.24995 
Loop time of 26.2727 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.289 ns/day, 7.298 hours/ns, 38.062 timesteps/s
39.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.732     | 25.732     | 25.732     |   0.0 | 97.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15408    | 0.15408    | 0.15408    |   0.0 |  0.59
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.36645    | 0.36645    | 0.36645    |   0.0 |  1.39
Other   |            | 0.01982    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6803 ave 6803 max 6803 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:  546462 ave 546462 max 546462 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 546462
Ave neighs/atom = 136.615
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.298824808125, Press = -0.647693884982237
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13259.649   -13259.649   -13401.419   -13401.419    274.26425    274.26425    64478.968    64478.968   -340.24995   -340.24995 
   24000    -13264.16    -13264.16   -13404.472   -13404.472    271.44326    271.44326    64397.505    64397.505    514.22891    514.22891 
Loop time of 26.0341 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.319 ns/day, 7.232 hours/ns, 38.411 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.517     | 25.517     | 25.517     |   0.0 | 98.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10487    | 0.10487    | 0.10487    |   0.0 |  0.40
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.36982    | 0.36982    | 0.36982    |   0.0 |  1.42
Other   |            | 0.04233    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6764 ave 6764 max 6764 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:  546340 ave 546340 max 546340 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 546340
Ave neighs/atom = 136.585
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 = 273.337414479866, Press = 0.76617336559442
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000    -13264.16    -13264.16   -13404.472   -13404.472    271.44326    271.44326    64397.505    64397.505    514.22891    514.22891 
   25000   -13260.048   -13260.048   -13404.041   -13404.041    278.56475    278.56475    64466.852    64466.852   -328.86926   -328.86926 
Loop time of 25.8107 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.347 ns/day, 7.170 hours/ns, 38.744 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.342     | 25.342     | 25.342     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065071   | 0.065071   | 0.065071   |   0.0 |  0.25
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.36339    | 0.36339    | 0.36339    |   0.0 |  1.41
Other   |            | 0.04011    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6877 ave 6877 max 6877 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:  546640 ave 546640 max 546640 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 546640
Ave neighs/atom = 136.66
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 = 273.40049368688, Press = 0.70539849975717
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13260.048   -13260.048   -13404.041   -13404.041    278.56475    278.56475    64466.852    64466.852   -328.86926   -328.86926 
   26000   -13263.713   -13263.713   -13404.952   -13404.952     273.2358     273.2358    64402.317    64402.317    391.54892    391.54892 
Loop time of 28.3952 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.043 ns/day, 7.888 hours/ns, 35.217 timesteps/s
36.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.729     | 27.729     | 27.729     |   0.0 | 97.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1445     | 0.1445     | 0.1445     |   0.0 |  0.51
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.46942    | 0.46942    | 0.46942    |   0.0 |  1.65
Other   |            | 0.05261    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6863 ave 6863 max 6863 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:  546418 ave 546418 max 546418 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 546418
Ave neighs/atom = 136.605
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 = 273.340363169462, Press = -1.29392791811602
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13263.713   -13263.713   -13404.952   -13404.952     273.2358     273.2358    64402.317    64402.317    391.54892    391.54892 
   27000   -13263.924   -13263.924    -13404.94    -13404.94    272.80378    272.80378    64350.928    64350.928    1138.6243    1138.6243 
Loop time of 28.3526 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.047 ns/day, 7.876 hours/ns, 35.270 timesteps/s
36.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.922     | 27.922     | 27.922     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14458    | 0.14458    | 0.14458    |   0.0 |  0.51
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.24556    | 0.24556    | 0.24556    |   0.0 |  0.87
Other   |            | 0.04034    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6751 ave 6751 max 6751 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:  546646 ave 546646 max 546646 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 546646
Ave neighs/atom = 136.661
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 = 273.300139377253, Press = 2.99691197812619
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13263.924   -13263.924    -13404.94    -13404.94    272.80378    272.80378    64350.928    64350.928    1138.6243    1138.6243 
   28000    -13267.17    -13267.17   -13407.933   -13407.933    272.31526    272.31526    64505.623    64505.623   -1291.7336   -1291.7336 
Loop time of 27.0391 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.195 ns/day, 7.511 hours/ns, 36.983 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.448     | 26.448     | 26.448     |   0.0 | 97.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064886   | 0.064886   | 0.064886   |   0.0 |  0.24
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.42744    | 0.42744    | 0.42744    |   0.0 |  1.58
Other   |            | 0.09876    |            |       |  0.37

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6931 ave 6931 max 6931 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:  546882 ave 546882 max 546882 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 546882
Ave neighs/atom = 136.72
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"
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
64432.767838722

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0