# 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 4.128871455788613*${_u_distance}
variable latticeconst_converted equal 4.128871455788613*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.12887145578861
Lattice spacing in x,y,z = 4.12887 4.12887 4.12887
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (41.2887 41.2887 41.2887)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000485182 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_IMD_BrommerGaehler_2006A_AlNiCo__MO_122703700223_003
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
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 70387.264381338    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 70387.264381338/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 70387.264381338/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 70387.264381338/(1*1*${_u_distance})
variable      V0_metal equal 70387.264381338/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 70387.264381338*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 70387.264381338 Angstroms^3

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

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

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

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

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

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

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

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 9.2
  ghost atom cutoff = 9.2
  binsize = 4.6, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.241 | 6.241 | 6.241 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -14684.365   -14684.365   -14856.574   -14856.574       333.15       333.15    70387.264    70387.264    2613.2716    2613.2716 
    1000   -14496.668   -14496.668   -14670.624   -14670.624    336.53098    336.53098    71514.242    71514.242   -1606.2755   -1606.2755 
Loop time of 69.3672 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.246 ns/day, 19.269 hours/ns, 14.416 timesteps/s
38.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.807     | 68.807     | 68.807     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092829   | 0.092829   | 0.092829   |   0.0 |  0.13
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.42601    | 0.42601    | 0.42601    |   0.0 |  0.61
Other   |            | 0.04166    |            |       |  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:  704000 ave 704000 max 704000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704000
Ave neighs/atom = 176
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -14496.668   -14496.668   -14670.624   -14670.624    336.53098    336.53098    71514.242    71514.242   -1606.2755   -1606.2755 
    2000   -14511.261   -14511.261   -14684.807   -14684.807    335.73571    335.73571    71323.163    71323.163    398.74839    398.74839 
Loop time of 72.4243 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.193 ns/day, 20.118 hours/ns, 13.808 timesteps/s
38.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.871     | 71.871     | 71.871     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12191    | 0.12191    | 0.12191    |   0.0 |  0.17
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.38888    | 0.38888    | 0.38888    |   0.0 |  0.54
Other   |            | 0.0425     |            |       |  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:  732288 ave 732288 max 732288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 732288
Ave neighs/atom = 183.072
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   -14511.261   -14511.261   -14684.807   -14684.807    335.73571    335.73571    71323.163    71323.163    398.74839    398.74839 
    3000   -14505.161   -14505.161   -14677.413   -14677.413    333.23384    333.23384     71388.91     71388.91   -64.774419   -64.774419 
Loop time of 73.6271 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.173 ns/day, 20.452 hours/ns, 13.582 timesteps/s
37.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.904     | 72.904     | 72.904     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17332    | 0.17332    | 0.17332    |   0.0 |  0.24
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.48811    | 0.48811    | 0.48811    |   0.0 |  0.66
Other   |            | 0.06195    |            |       |  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:  733546 ave 733546 max 733546 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 733546
Ave neighs/atom = 183.387
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   -14505.161   -14505.161   -14677.413   -14677.413    333.23384    333.23384     71388.91     71388.91   -64.774419   -64.774419 
    4000   -14505.225   -14505.225   -14680.252   -14680.252     338.6025     338.6025    71352.812    71352.812    293.95741    293.95741 
Loop time of 70.3464 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.228 ns/day, 19.541 hours/ns, 14.215 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    | 69.724     | 69.724     | 69.724     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073162   | 0.073162   | 0.073162   |   0.0 |  0.10
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.48748    | 0.48748    | 0.48748    |   0.0 |  0.69
Other   |            | 0.06194    |            |       |  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:  732904 ave 732904 max 732904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 732904
Ave neighs/atom = 183.226
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 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   -14505.225   -14505.225   -14680.252   -14680.252     338.6025     338.6025    71352.812    71352.812    293.95741    293.95741 
    5000   -14509.524   -14509.524   -14681.531   -14681.531       332.76       332.76    71439.475    71439.475   -1095.4722   -1095.4722 
Loop time of 70.4029 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.227 ns/day, 19.556 hours/ns, 14.204 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    | 69.665     | 69.665     | 69.665     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12746    | 0.12746    | 0.12746    |   0.0 |  0.18
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.52836    | 0.52836    | 0.52836    |   0.0 |  0.75
Other   |            | 0.08184    |            |       |  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:  733358 ave 733358 max 733358 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 733358
Ave neighs/atom = 183.339
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 = 331.89865391081, Press = -87.9990613191247
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   -14509.524   -14509.524   -14681.531   -14681.531       332.76       332.76    71439.475    71439.475   -1095.4722   -1095.4722 
    6000   -14502.296   -14502.296   -14674.827   -14674.827     333.7746     333.7746    71277.399    71277.399    1702.6561    1702.6561 
Loop time of 72.0305 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.199 ns/day, 20.008 hours/ns, 13.883 timesteps/s
38.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.214     | 71.214     | 71.214     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25435    | 0.25435    | 0.25435    |   0.0 |  0.35
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.46013    | 0.46013    | 0.46013    |   0.0 |  0.64
Other   |            | 0.1019     |            |       |  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:  732552 ave 732552 max 732552 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 732552
Ave neighs/atom = 183.138
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.552769808612, Press = 16.7187508345154
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   -14502.296   -14502.296   -14674.827   -14674.827     333.7746     333.7746    71277.399    71277.399    1702.6561    1702.6561 
    7000   -14509.604   -14509.604   -14682.917   -14682.917    335.28647    335.28647    71456.039    71456.039   -1374.9941   -1374.9941 
Loop time of 66.3418 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.302 ns/day, 18.428 hours/ns, 15.073 timesteps/s
42.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.572     | 65.572     | 65.572     |   0.0 | 98.84
Neigh   | 0.059922   | 0.059922   | 0.059922   |   0.0 |  0.09
Comm    | 0.15476    | 0.15476    | 0.15476    |   0.0 |  0.23
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.49341    | 0.49341    | 0.49341    |   0.0 |  0.74
Other   |            | 0.06163    |            |       |  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:  732316 ave 732316 max 732316 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 732316
Ave neighs/atom = 183.079
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 = 332.958539257102, Press = -9.17022734142683
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   -14509.604   -14509.604   -14682.917   -14682.917    335.28647    335.28647    71456.039    71456.039   -1374.9941   -1374.9941 
    8000   -14506.534   -14506.534   -14681.106   -14681.106    337.72142    337.72142    71348.063    71348.063    301.59943    301.59943 
Loop time of 61.5227 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.404 ns/day, 17.090 hours/ns, 16.254 timesteps/s
44.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.945     | 60.945     | 60.945     |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053213   | 0.053213   | 0.053213   |   0.0 |  0.09
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.41201    | 0.41201    | 0.41201    |   0.0 |  0.67
Other   |            | 0.1128     |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  732398 ave 732398 max 732398 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 732398
Ave neighs/atom = 183.1
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.148609039451, Press = 4.37855641233067
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   -14506.534   -14506.534   -14681.106   -14681.106    337.72142    337.72142    71348.063    71348.063    301.59943    301.59943 
    9000    -14504.64    -14504.64   -14679.966   -14679.966    339.18126    339.18126    71388.568    71388.568   -213.66975   -213.66975 
Loop time of 62.0253 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.393 ns/day, 17.229 hours/ns, 16.122 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    | 61.411     | 61.411     | 61.411     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16557    | 0.16557    | 0.16557    |   0.0 |  0.27
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.40675    | 0.40675    | 0.40675    |   0.0 |  0.66
Other   |            | 0.04177    |            |       |  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:  733494 ave 733494 max 733494 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 733494
Ave neighs/atom = 183.374
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.944672927865, Press = -2.69310417743694
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    -14504.64    -14504.64   -14679.966   -14679.966    339.18126    339.18126    71388.568    71388.568   -213.66975   -213.66975 
   10000   -14513.544   -14513.544   -14682.387   -14682.387    326.63811    326.63811    71328.053    71328.053    469.12135    469.12135 
Loop time of 70.6181 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.223 ns/day, 19.616 hours/ns, 14.161 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    | 69.92      | 69.92      | 69.92      |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17396    | 0.17396    | 0.17396    |   0.0 |  0.25
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.46198    | 0.46198    | 0.46198    |   0.0 |  0.65
Other   |            | 0.06238    |            |       |  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:  733054 ave 733054 max 733054 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 733054
Ave neighs/atom = 183.263
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.864363022877, Press = 5.26582594067108
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   -14513.544   -14513.544   -14682.387   -14682.387    326.63811    326.63811    71328.053    71328.053    469.12135    469.12135 
   11000   -14502.748   -14502.748   -14680.324   -14680.324    343.53345    343.53345    71409.256    71409.256   -528.34171   -528.34171 
Loop time of 63.4668 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.361 ns/day, 17.630 hours/ns, 15.756 timesteps/s
44.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.768     | 62.768     | 62.768     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083401   | 0.083401   | 0.083401   |   0.0 |  0.13
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.53281    | 0.53281    | 0.53281    |   0.0 |  0.84
Other   |            | 0.08224    |            |       |  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:  733720 ave 733720 max 733720 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 733720
Ave neighs/atom = 183.43
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.726570119648, Press = -7.84515557740395
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   -14502.748   -14502.748   -14680.324   -14680.324    343.53345    343.53345    71409.256    71409.256   -528.34171   -528.34171 
   12000   -14510.056   -14510.056    -14679.24    -14679.24    327.29746    327.29746    71355.781    71355.781    248.89465    248.89465 
Loop time of 64.2638 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.344 ns/day, 17.851 hours/ns, 15.561 timesteps/s
45.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.676     | 63.676     | 63.676     |   0.0 | 99.08
Neigh   | 0.10368    | 0.10368    | 0.10368    |   0.0 |  0.16
Comm    | 0.11433    | 0.11433    | 0.11433    |   0.0 |  0.18
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.34858    | 0.34858    | 0.34858    |   0.0 |  0.54
Other   |            | 0.02157    |            |       |  0.03

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:  732364 ave 732364 max 732364 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 732364
Ave neighs/atom = 183.091
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 = 332.784278636447, Press = 6.82072123917926
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   -14510.056   -14510.056    -14679.24    -14679.24    327.29746    327.29746    71355.781    71355.781    248.89465    248.89465 
   13000   -14506.434   -14506.434   -14679.278   -14679.278    334.37992    334.37992    71389.129    71389.129   -159.32633   -159.32633 
Loop time of 72.4825 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.192 ns/day, 20.134 hours/ns, 13.796 timesteps/s
40.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.824     | 71.824     | 71.824     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16457    | 0.16457    | 0.16457    |   0.0 |  0.23
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.47125    | 0.47125    | 0.47125    |   0.0 |  0.65
Other   |            | 0.02221    |            |       |  0.03

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:  733360 ave 733360 max 733360 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 733360
Ave neighs/atom = 183.34
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.855228622452, Press = -2.37964476732567
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   -14506.434   -14506.434   -14679.278   -14679.278    334.37992    334.37992    71389.129    71389.129   -159.32633   -159.32633 
   14000   -14502.332   -14502.332   -14677.896   -14677.896    339.64096    339.64096    71384.215    71384.215   -56.771861   -56.771861 
Loop time of 74.6745 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.157 ns/day, 20.743 hours/ns, 13.391 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    | 74.003     | 74.003     | 74.003     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17479    | 0.17479    | 0.17479    |   0.0 |  0.23
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.4339     | 0.4339     | 0.4339     |   0.0 |  0.58
Other   |            | 0.06236    |            |       |  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:  733102 ave 733102 max 733102 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 733102
Ave neighs/atom = 183.275
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.869272819437, Press = 2.12544232225148
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   -14502.332   -14502.332   -14677.896   -14677.896    339.64096    339.64096    71384.215    71384.215   -56.771861   -56.771861 
   15000   -14507.403   -14507.403   -14678.901   -14678.901     331.7743     331.7743    71344.092    71344.092    470.13449    470.13449 
Loop time of 74.2128 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.164 ns/day, 20.615 hours/ns, 13.475 timesteps/s
40.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.362     | 73.362     | 73.362     |   0.0 | 98.85
Neigh   | 0.059234   | 0.059234   | 0.059234   |   0.0 |  0.08
Comm    | 0.22597    | 0.22597    | 0.22597    |   0.0 |  0.30
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.50331    | 0.50331    | 0.50331    |   0.0 |  0.68
Other   |            | 0.06244    |            |       |  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:  733414 ave 733414 max 733414 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 733414
Ave neighs/atom = 183.353
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 = 333.122561607974, Press = -1.08146509305955
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   -14507.403   -14507.403   -14678.901   -14678.901     331.7743     331.7743    71344.092    71344.092    470.13449    470.13449 
   16000   -14501.911   -14501.911   -14676.842   -14676.842     338.4163     338.4163    71420.172    71420.172    -493.6961    -493.6961 
Loop time of 68.2431 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.266 ns/day, 18.956 hours/ns, 14.653 timesteps/s
43.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.481     | 67.481     | 67.481     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1352     | 0.1352     | 0.1352     |   0.0 |  0.20
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.5645     | 0.5645     | 0.5645     |   0.0 |  0.83
Other   |            | 0.0625     |            |       |  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:  733736 ave 733736 max 733736 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 733736
Ave neighs/atom = 183.434
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.224392655068, Press = 1.4701382316089
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   -14501.911   -14501.911   -14676.842   -14676.842     338.4163     338.4163    71420.172    71420.172    -493.6961    -493.6961 
   17000   -14503.527   -14503.527   -14678.112   -14678.112    337.74684    337.74684    71332.967    71332.967    623.43504    623.43504 
Loop time of 65.061 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.328 ns/day, 18.073 hours/ns, 15.370 timesteps/s
45.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.464     | 64.464     | 64.464     |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11394    | 0.11394    | 0.11394    |   0.0 |  0.18
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.44099    | 0.44099    | 0.44099    |   0.0 |  0.68
Other   |            | 0.04234    |            |       |  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:  732774 ave 732774 max 732774 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 732774
Ave neighs/atom = 183.194
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.183624441656, Press = -2.89862004979975
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   -14503.527   -14503.527   -14678.112   -14678.112    337.74684    337.74684    71332.967    71332.967    623.43504    623.43504 
   18000    -14510.33    -14510.33   -14679.673   -14679.673    327.60527    327.60527    71435.091    71435.091    -927.6307    -927.6307 
Loop time of 66.615 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.297 ns/day, 18.504 hours/ns, 15.012 timesteps/s
44.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.055     | 66.055     | 66.055     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13473    | 0.13473    | 0.13473    |   0.0 |  0.20
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.36282    | 0.36282    | 0.36282    |   0.0 |  0.54
Other   |            | 0.06214    |            |       |  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:  733730 ave 733730 max 733730 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 733730
Ave neighs/atom = 183.433
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.06458233216, Press = 3.24400706666289
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    -14510.33    -14510.33   -14679.673   -14679.673    327.60527    327.60527    71435.091    71435.091    -927.6307    -927.6307 
   19000   -14505.462   -14505.462   -14678.135   -14678.135     334.0485     334.0485    71314.525    71314.525    934.44875    934.44875 
Loop time of 59.0211 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.464 ns/day, 16.395 hours/ns, 16.943 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.451     | 58.451     | 58.451     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11493    | 0.11493    | 0.11493    |   0.0 |  0.19
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.39247    | 0.39247    | 0.39247    |   0.0 |  0.66
Other   |            | 0.06221    |            |       |  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:  732908 ave 732908 max 732908 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 732908
Ave neighs/atom = 183.227
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.052605186067, Press = -1.92271856454591
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   -14505.462   -14505.462   -14678.135   -14678.135     334.0485     334.0485    71314.525    71314.525    934.44875    934.44875 
   20000   -14505.709   -14505.709   -14679.187   -14679.187    335.60513    335.60513    71429.242    71429.242   -732.94389   -732.94389 
Loop time of 57.8425 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.494 ns/day, 16.067 hours/ns, 17.288 timesteps/s
52.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.294     | 57.294     | 57.294     |   0.0 | 99.05
Neigh   | 0.039452   | 0.039452   | 0.039452   |   0.0 |  0.07
Comm    | 0.11496    | 0.11496    | 0.11496    |   0.0 |  0.20
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.35181    | 0.35181    | 0.35181    |   0.0 |  0.61
Other   |            | 0.04224    |            |       |  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:  733018 ave 733018 max 733018 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 733018
Ave neighs/atom = 183.255
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 = 333.020159999341, Press = 1.62154898567568
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   -14505.709   -14505.709   -14679.187   -14679.187    335.60513    335.60513    71429.242    71429.242   -732.94389   -732.94389 
   21000   -14509.804   -14509.804   -14679.343   -14679.343    327.98361    327.98361    71347.136    71347.136    384.97285    384.97285 
Loop time of 57.9973 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.490 ns/day, 16.110 hours/ns, 17.242 timesteps/s
51.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.468     | 57.468     | 57.468     |   0.0 | 99.09
Neigh   | 0.01972    | 0.01972    | 0.01972    |   0.0 |  0.03
Comm    | 0.11539    | 0.11539    | 0.11539    |   0.0 |  0.20
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.35136    | 0.35136    | 0.35136    |   0.0 |  0.61
Other   |            | 0.04254    |            |       |  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:  734196 ave 734196 max 734196 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 734196
Ave neighs/atom = 183.549
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 = 333.022515006787, Press = -0.798304440734371
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   -14509.804   -14509.804   -14679.343   -14679.343    327.98361    327.98361    71347.136    71347.136    384.97285    384.97285 
   22000   -14507.807   -14507.807   -14678.306   -14678.306    329.84237    329.84237    71389.011    71389.011   -150.61978   -150.61978 
Loop time of 55.6248 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.553 ns/day, 15.451 hours/ns, 17.978 timesteps/s
53.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.249     | 55.249     | 55.249     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074413   | 0.074413   | 0.074413   |   0.0 |  0.13
Output  | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 |   0.0 |  0.00
Modify  | 0.25912    | 0.25912    | 0.25912    |   0.0 |  0.47
Other   |            | 0.04201    |            |       |  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:  733380 ave 733380 max 733380 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 733380
Ave neighs/atom = 183.345
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.071675742827, Press = 0.873329710210964
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   -14507.807   -14507.807   -14678.306   -14678.306    329.84237    329.84237    71389.011    71389.011   -150.61978   -150.61978 
   23000   -14507.066   -14507.066   -14678.123   -14678.123     330.9225     330.9225    71314.772    71314.772    942.68042    942.68042 
Loop time of 54.514 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.585 ns/day, 15.143 hours/ns, 18.344 timesteps/s
53.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.975     | 53.975     | 53.975     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094346   | 0.094346   | 0.094346   |   0.0 |  0.17
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.40317    | 0.40317    | 0.40317    |   0.0 |  0.74
Other   |            | 0.04191    |            |       |  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:  733178 ave 733178 max 733178 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 733178
Ave neighs/atom = 183.294
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.140513304711, Press = -0.634534320831807
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   -14507.066   -14507.066   -14678.123   -14678.123     330.9225     330.9225    71314.772    71314.772    942.68042    942.68042 
   24000    -14510.27    -14510.27   -14678.813   -14678.813    326.05818    326.05818    71479.307    71479.307    -1568.301    -1568.301 
Loop time of 55.3312 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.562 ns/day, 15.370 hours/ns, 18.073 timesteps/s
53.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.861     | 54.861     | 54.861     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15515    | 0.15515    | 0.15515    |   0.0 |  0.28
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.27214    | 0.27214    | 0.27214    |   0.0 |  0.49
Other   |            | 0.04236    |            |       |  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:  733942 ave 733942 max 733942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 733942
Ave neighs/atom = 183.486
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.177112730048, Press = 1.45232720393495
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    -14510.27    -14510.27   -14678.813   -14678.813    326.05818    326.05818    71479.307    71479.307    -1568.301    -1568.301 
   25000   -14504.928   -14504.928   -14679.226   -14679.226    337.19094    337.19094    71292.548    71292.548    1198.1648    1198.1648 
Loop time of 58.2467 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.483 ns/day, 16.180 hours/ns, 17.168 timesteps/s
49.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.717     | 57.717     | 57.717     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1254     | 0.1254     | 0.1254     |   0.0 |  0.22
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.36197    | 0.36197    | 0.36197    |   0.0 |  0.62
Other   |            | 0.04212    |            |       |  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:  732214 ave 732214 max 732214 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 732214
Ave neighs/atom = 183.054
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.085064068597, Press = -0.783191032999982
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   -14504.928   -14504.928   -14679.226   -14679.226    337.19094    337.19094    71292.548    71292.548    1198.1648    1198.1648 
   26000    -14508.39    -14508.39   -14681.236   -14681.236    334.38094    334.38094     71423.27     71423.27   -850.17173   -850.17173 
Loop time of 61.5731 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.403 ns/day, 17.104 hours/ns, 16.241 timesteps/s
45.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.168     | 61.168     | 61.168     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093548   | 0.093548   | 0.093548   |   0.0 |  0.15
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.26973    | 0.26973    | 0.26973    |   0.0 |  0.44
Other   |            | 0.0416     |            |       |  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:  733972 ave 733972 max 733972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 733972
Ave neighs/atom = 183.493
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.055031752377, Press = 0.340983109494557
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    -14508.39    -14508.39   -14681.236   -14681.236    334.38094    334.38094     71423.27     71423.27   -850.17173   -850.17173 
   27000   -14505.157   -14505.157   -14677.904   -14677.904    334.19021    334.19021    71339.221    71339.221    639.87548    639.87548 
Loop time of 67.3 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.284 ns/day, 18.694 hours/ns, 14.859 timesteps/s
41.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.714     | 66.714     | 66.714     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19357    | 0.19357    | 0.19357    |   0.0 |  0.29
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.30051    | 0.30051    | 0.30051    |   0.0 |  0.45
Other   |            | 0.09206    |            |       |  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:  732852 ave 732852 max 732852 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 732852
Ave neighs/atom = 183.213
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.014170919145, Press = 0.255181155325226
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   -14505.157   -14505.157   -14677.904   -14677.904    334.19021    334.19021    71339.221    71339.221    639.87548    639.87548 
   28000   -14509.399   -14509.399    -14680.07    -14680.07     330.1757     330.1757    71409.987    71409.987   -661.68941   -661.68941 
Loop time of 64.4035 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.342 ns/day, 17.890 hours/ns, 15.527 timesteps/s
42.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.818     | 63.818     | 63.818     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13353    | 0.13353    | 0.13353    |   0.0 |  0.21
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.35029    | 0.35029    | 0.35029    |   0.0 |  0.54
Other   |            | 0.1015     |            |       |  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:  733544 ave 733544 max 733544 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 733544
Ave neighs/atom = 183.386
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.938123012808, Press = 0.350034501619774
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   -14509.399   -14509.399    -14680.07    -14680.07     330.1757     330.1757    71409.987    71409.987   -661.68941   -661.68941 
   29000    -14510.42    -14510.42   -14680.608   -14680.608    329.23952    329.23952    71312.248    71312.248    726.44774    726.44774 
Loop time of 71.814 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.203 ns/day, 19.948 hours/ns, 13.925 timesteps/s
37.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.179     | 71.179     | 71.179     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19734    | 0.19734    | 0.19734    |   0.0 |  0.27
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.33396    | 0.33396    | 0.33396    |   0.0 |  0.47
Other   |            | 0.1039     |            |       |  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:  732830 ave 732830 max 732830 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 732830
Ave neighs/atom = 183.208
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.945824217562, Press = 0.411001098031825
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    -14510.42    -14510.42   -14680.608   -14680.608    329.23952    329.23952    71312.248    71312.248    726.44774    726.44774 
   30000   -14508.392   -14508.392   -14677.674   -14677.674    327.48748    327.48748    71462.922    71462.922   -1220.3142   -1220.3142 
Loop time of 66.0454 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.308 ns/day, 18.346 hours/ns, 15.141 timesteps/s
40.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.578     | 65.578     | 65.578     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051947   | 0.051947   | 0.051947   |   0.0 |  0.08
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.33476    | 0.33476    | 0.33476    |   0.0 |  0.51
Other   |            | 0.0811     |            |       |  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:  733970 ave 733970 max 733970 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 733970
Ave neighs/atom = 183.493
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.929912124347, Press = -0.257977818429496
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   -14508.392   -14508.392   -14677.674   -14677.674    327.48748    327.48748    71462.922    71462.922   -1220.3142   -1220.3142 
   31000   -14510.577   -14510.577    -14680.12    -14680.12    327.99333    327.99333    71274.408    71274.408    1406.0028    1406.0028 
Loop time of 64.6643 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.336 ns/day, 17.962 hours/ns, 15.464 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.168     | 64.168     | 64.168     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14197    | 0.14197    | 0.14197    |   0.0 |  0.22
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.31347    | 0.31347    | 0.31347    |   0.0 |  0.48
Other   |            | 0.04107    |            |       |  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:  732552 ave 732552 max 732552 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 732552
Ave neighs/atom = 183.138
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.963833569076, Press = 0.465446055464235
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -14510.577   -14510.577    -14680.12    -14680.12    327.99333    327.99333    71274.408    71274.408    1406.0028    1406.0028 
   32000    -14506.74    -14506.74   -14680.052   -14680.052    335.28297    335.28297    71454.735    71454.735   -1222.8522   -1222.8522 
Loop time of 63.1581 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.368 ns/day, 17.544 hours/ns, 15.833 timesteps/s
42.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.458     | 62.458     | 62.458     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22979    | 0.22979    | 0.22979    |   0.0 |  0.36
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.39421    | 0.39421    | 0.39421    |   0.0 |  0.62
Other   |            | 0.07654    |            |       |  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:  734370 ave 734370 max 734370 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 734370
Ave neighs/atom = 183.593
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.886406941078, Press = -0.189118568307581
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000    -14506.74    -14506.74   -14680.052   -14680.052    335.28297    335.28297    71454.735    71454.735   -1222.8522   -1222.8522 
   33000   -14506.108   -14506.108   -14680.721   -14680.721    337.80161    337.80161     71342.43     71342.43     357.1668     357.1668 
Loop time of 57.1545 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.512 ns/day, 15.876 hours/ns, 17.496 timesteps/s
46.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.634     | 56.634     | 56.634     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072048   | 0.072048   | 0.072048   |   0.0 |  0.13
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.39686    | 0.39686    | 0.39686    |   0.0 |  0.69
Other   |            | 0.05122    |            |       |  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:  732532 ave 732532 max 732532 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 732532
Ave neighs/atom = 183.133
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.919763992966, Press = 0.419247402645411
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -14506.108   -14506.108   -14680.721   -14680.721    337.80161    337.80161     71342.43     71342.43     357.1668     357.1668 
   34000   -14506.898   -14506.898   -14679.795   -14679.795     334.4819     334.4819    71386.079    71386.079   -191.25873   -191.25873 
Loop time of 53.7299 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.608 ns/day, 14.925 hours/ns, 18.612 timesteps/s
49.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.233     | 53.233     | 53.233     |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19223    | 0.19223    | 0.19223    |   0.0 |  0.36
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.28336    | 0.28336    | 0.28336    |   0.0 |  0.53
Other   |            | 0.02094    |            |       |  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:  733650 ave 733650 max 733650 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 733650
Ave neighs/atom = 183.412
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.908825171568, Press = -0.245015866851728
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -14506.898   -14506.898   -14679.795   -14679.795     334.4819     334.4819    71386.079    71386.079   -191.25873   -191.25873 
   35000   -14506.643   -14506.643   -14681.368   -14681.368    338.01808    338.01808    71380.061    71380.061   -184.30526   -184.30526 
Loop time of 61.9942 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.394 ns/day, 17.221 hours/ns, 16.131 timesteps/s
42.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.42      | 61.42      | 61.42      |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1309     | 0.1309     | 0.1309     |   0.0 |  0.21
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.38203    | 0.38203    | 0.38203    |   0.0 |  0.62
Other   |            | 0.0608     |            |       |  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:  732968 ave 732968 max 732968 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 732968
Ave neighs/atom = 183.242
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.980308008358, Press = 0.230984587648433
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -14506.643   -14506.643   -14681.368   -14681.368    338.01808    338.01808    71380.061    71380.061   -184.30526   -184.30526 
   36000   -14505.352   -14505.352   -14676.152   -14676.152    330.42325    330.42325    71320.011    71320.011    910.98969    910.98969 
Loop time of 63.3869 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.363 ns/day, 17.607 hours/ns, 15.776 timesteps/s
41.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.977     | 62.977     | 62.977     |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1312     | 0.1312     | 0.1312     |   0.0 |  0.21
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.23956    | 0.23956    | 0.23956    |   0.0 |  0.38
Other   |            | 0.03944    |            |       |  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:  733068 ave 733068 max 733068 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 733068
Ave neighs/atom = 183.267
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
71375.8530714742

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0