# 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 charge

# 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 4.047059699892998*${_u_distance}
variable latticeconst_converted equal 4.047059699892998*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.047059699893
Lattice spacing in x,y,z = 4.04706 4.04706 4.04706
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.4706 40.4706 40.4706)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000496864 secs

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

# specify which KIM Model to use
pair_style smtbq
pair_coeff * * ./SM_404097633924_000-files/b'ffield.smtbq.Al' Al
Reading potential file ./SM_404097633924_000-files/b'ffield.smtbq.Al' with DATE: 2015-10-22
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 66285.5451982462    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66285.5451982462/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66285.5451982462/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66285.5451982462/(1*1*${_u_distance})
variable      V0_metal equal 66285.5451982462/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66285.5451982462*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66285.5451982462 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: 5000, page size: 100000
  master list distance cutoff = 13.1714
  ghost atom cutoff = 13.1714
  binsize = 6.5857, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair smtbq, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 19 | 19 | 19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13163.238   -13163.238   -13335.447   -13335.447       333.15       333.15    66285.545    66285.545    2774.9664    2774.9664 
    1000   -12969.698   -12969.698   -13150.605   -13150.605    349.97719    349.97719    67935.258    67935.258   -1047.3722   -1047.3722 
Loop time of 492.589 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.175 ns/day, 136.830 hours/ns, 2.030 timesteps/s
46.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 491.93     | 491.93     | 491.93     |   0.0 | 99.87
Neigh   | 0.092644   | 0.092644   | 0.092644   |   0.0 |  0.02
Comm    | 0.24018    | 0.24018    | 0.24018    |   0.0 |  0.05
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.27794    | 0.27794    | 0.27794    |   0.0 |  0.06
Other   |            | 0.04459    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.29413e+06 ave 2.29413e+06 max 2.29413e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2294134
Ave neighs/atom = 573.534
Neighbor list builds = 1
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19 | 19 | 19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -12969.698   -12969.698   -13150.605   -13150.605    349.97719    349.97719    67935.258    67935.258   -1047.3722   -1047.3722 
    2000   -12990.539   -12990.539   -13158.172   -13158.172    324.29745    324.29745    67738.362    67738.362     387.3677     387.3677 
Loop time of 491.003 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.176 ns/day, 136.390 hours/ns, 2.037 timesteps/s
48.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 490.26     | 490.26     | 490.26     |   0.0 | 99.85
Neigh   | 0.11099    | 0.11099    | 0.11099    |   0.0 |  0.02
Comm    | 0.21571    | 0.21571    | 0.21571    |   0.0 |  0.04
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.33672    | 0.33672    | 0.33672    |   0.0 |  0.07
Other   |            | 0.08443    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.29118e+06 ave 2.29118e+06 max 2.29118e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2291176
Ave neighs/atom = 572.794
Neighbor list builds = 1
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19 | 19 | 19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -12990.539   -12990.539   -13158.172   -13158.172    324.29745    324.29745    67738.362    67738.362     387.3677     387.3677 
    3000   -12978.199   -12978.199    -13150.46    -13150.46    333.25124    333.25124    67845.094    67845.094   -148.47347   -148.47347 
Loop time of 608.609 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.142 ns/day, 169.058 hours/ns, 1.643 timesteps/s
37.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 607.79     | 607.79     | 607.79     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2233     | 0.2233     | 0.2233     |   0.0 |  0.04
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.49475    | 0.49475    | 0.49475    |   0.0 |  0.08
Other   |            | 0.1049     |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.29075e+06 ave 2.29075e+06 max 2.29075e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2290748
Ave neighs/atom = 572.687
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) = 19 | 19 | 19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -12978.199   -12978.199    -13150.46    -13150.46    333.25124    333.25124    67845.094    67845.094   -148.47347   -148.47347 
    4000   -12986.035   -12986.035   -13156.622   -13156.622    330.01209    330.01209    67788.543    67788.543   -33.349806   -33.349806 
Loop time of 531.278 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.163 ns/day, 147.577 hours/ns, 1.882 timesteps/s
42.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 530.66     | 530.66     | 530.66     |   0.0 | 99.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18314    | 0.18314    | 0.18314    |   0.0 |  0.03
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.3945     | 0.3945     | 0.3945     |   0.0 |  0.07
Other   |            | 0.04408    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.28743e+06 ave 2.28743e+06 max 2.28743e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2287434
Ave neighs/atom = 571.859
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) = 19 | 19 | 19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -12986.035   -12986.035   -13156.622   -13156.622    330.01209    330.01209    67788.543    67788.543   -33.349806   -33.349806 
    5000    -12981.33    -12981.33   -13155.517   -13155.517    336.97774    336.97774    67742.769    67742.769    567.17045    567.17045 
Loop time of 463.345 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.186 ns/day, 128.707 hours/ns, 2.158 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    | 462.66     | 462.66     | 462.66     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2278     | 0.2278     | 0.2278     |   0.0 |  0.05
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.4168     | 0.4168     | 0.4168     |   0.0 |  0.09
Other   |            | 0.04403    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.28926e+06 ave 2.28926e+06 max 2.28926e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2289260
Ave neighs/atom = 572.315
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 = 335.706971130868, Press = -254.19012996235
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19 | 19 | 19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    -12981.33    -12981.33   -13155.517   -13155.517    336.97774    336.97774    67742.769    67742.769    567.17045    567.17045 
    6000   -12986.748   -12986.748   -13155.703   -13155.703    326.85532    326.85532    67888.524    67888.524   -1128.4798   -1128.4798 
Loop time of 427.626 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.202 ns/day, 118.785 hours/ns, 2.338 timesteps/s
56.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 426.98     | 426.98     | 426.98     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17625    | 0.17625    | 0.17625    |   0.0 |  0.04
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.3633     | 0.3633     | 0.3633     |   0.0 |  0.08
Other   |            | 0.1059     |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.29059e+06 ave 2.29059e+06 max 2.29059e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2290590
Ave neighs/atom = 572.648
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 = 332.838468750496, Press = -1.12412016188673
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19 | 19 | 19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -12986.748   -12986.748   -13155.703   -13155.703    326.85532    326.85532    67888.524    67888.524   -1128.4798   -1128.4798 
    7000   -12980.404   -12980.404   -13153.776   -13153.776    335.39933    335.39933    67709.263    67709.263    1088.7101    1088.7101 
Loop time of 386.494 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.224 ns/day, 107.359 hours/ns, 2.587 timesteps/s
61.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 385.86     | 385.86     | 385.86     |   0.0 | 99.84
Neigh   | 0.12641    | 0.12641    | 0.12641    |   0.0 |  0.03
Comm    | 0.18607    | 0.18607    | 0.18607    |   0.0 |  0.05
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.29499    | 0.29499    | 0.29499    |   0.0 |  0.08
Other   |            | 0.02431    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.29092e+06 ave 2.29092e+06 max 2.29092e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2290918
Ave neighs/atom = 572.73
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 = 333.272712256103, Press = 10.912463755159
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19 | 19 | 19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -12980.404   -12980.404   -13153.776   -13153.776    335.39933    335.39933    67709.263    67709.263    1088.7101    1088.7101 
    8000   -12983.959   -12983.959   -13153.673   -13153.673    328.32421    328.32421    67802.629    67802.629    8.5030326    8.5030326 
Loop time of 357.16 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.242 ns/day, 99.211 hours/ns, 2.800 timesteps/s
65.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 356.67     | 356.67     | 356.67     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14518    | 0.14518    | 0.14518    |   0.0 |  0.04
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.29568    | 0.29568    | 0.29568    |   0.0 |  0.08
Other   |            | 0.04453    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.29226e+06 ave 2.29226e+06 max 2.29226e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2292264
Ave neighs/atom = 573.066
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 = 332.975362245306, Press = -15.9973776353763
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19 | 19 | 19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -12983.959   -12983.959   -13153.673   -13153.673    328.32421    328.32421    67802.629    67802.629    8.5030326    8.5030326 
    9000   -12986.248   -12986.248   -13156.025   -13156.025    328.44537    328.44537    67824.585    67824.585    -461.8265    -461.8265 
Loop time of 468.762 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.184 ns/day, 130.212 hours/ns, 2.133 timesteps/s
51.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 468.22     | 468.22     | 468.22     |   0.0 | 99.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14581    | 0.14581    | 0.14581    |   0.0 |  0.03
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.32993    | 0.32993    | 0.32993    |   0.0 |  0.07
Other   |            | 0.06477    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.28871e+06 ave 2.28871e+06 max 2.28871e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2288710
Ave neighs/atom = 572.178
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 = 333.154690901943, Press = 4.17775020631265
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19 | 19 | 19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -12986.248   -12986.248   -13156.025   -13156.025    328.44537    328.44537    67824.585    67824.585    -461.8265    -461.8265 
   10000   -12980.333   -12980.333   -13154.347   -13154.347    336.64095    336.64095    67760.571    67760.571    475.15748    475.15748 
Loop time of 433.42 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.199 ns/day, 120.394 hours/ns, 2.307 timesteps/s
57.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 432.68     | 432.68     | 432.68     |   0.0 | 99.83
Neigh   | 0.28826    | 0.28826    | 0.28826    |   0.0 |  0.07
Comm    | 0.2027     | 0.2027     | 0.2027     |   0.0 |  0.05
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.2239     | 0.2239     | 0.2239     |   0.0 |  0.05
Other   |            | 0.0246     |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.29035e+06 ave 2.29035e+06 max 2.29035e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2290352
Ave neighs/atom = 572.588
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 = 333.139501800136, Press = -4.25826885455786
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19 | 19 | 19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -12980.333   -12980.333   -13154.347   -13154.347    336.64095    336.64095    67760.571    67760.571    475.15748    475.15748 
   11000   -12984.132   -12984.132   -13154.906   -13154.906    330.37528    330.37528     67839.46     67839.46   -474.92116   -474.92116 
Loop time of 531.373 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.163 ns/day, 147.603 hours/ns, 1.882 timesteps/s
46.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 530.78     | 530.78     | 530.78     |   0.0 | 99.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12591    | 0.12591    | 0.12591    |   0.0 |  0.02
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.38545    | 0.38545    | 0.38545    |   0.0 |  0.07
Other   |            | 0.07841    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.29028e+06 ave 2.29028e+06 max 2.29028e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2290284
Ave neighs/atom = 572.571
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 = 332.953042207929, Press = 0.235336997025254
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19 | 19 | 19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -12984.132   -12984.132   -13154.906   -13154.906    330.37528    330.37528     67839.46     67839.46   -474.92116   -474.92116 
   12000   -12979.259   -12979.259   -13155.022   -13155.022    340.02403    340.02403    67760.542    67760.542    479.71924    479.71924 
Loop time of 420.901 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.205 ns/day, 116.917 hours/ns, 2.376 timesteps/s
57.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 420.39     | 420.39     | 420.39     |   0.0 | 99.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14619    | 0.14619    | 0.14619    |   0.0 |  0.03
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.33455    | 0.33455    | 0.33455    |   0.0 |  0.08
Other   |            | 0.02487    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.2879e+06 ave 2.2879e+06 max 2.2879e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2287896
Ave neighs/atom = 571.974
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 = 333.025435960271, Press = 1.42325486541802
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19 | 19 | 19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -12979.259   -12979.259   -13155.022   -13155.022    340.02403    340.02403    67760.542    67760.542    479.71924    479.71924 
   13000   -12983.481   -12983.481   -13156.568   -13156.568     334.8477     334.8477    67824.039    67824.039   -406.59747   -406.59747 
Loop time of 432.047 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.200 ns/day, 120.013 hours/ns, 2.315 timesteps/s
54.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 431.52     | 431.52     | 431.52     |   0.0 | 99.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12492    | 0.12492    | 0.12492    |   0.0 |  0.03
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.37369    | 0.37369    | 0.37369    |   0.0 |  0.09
Other   |            | 0.02461    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.29047e+06 ave 2.29047e+06 max 2.29047e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2290470
Ave neighs/atom = 572.617
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 = 333.044744012749, Press = -5.5038412102648
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19 | 19 | 19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -12983.481   -12983.481   -13156.568   -13156.568     334.8477     334.8477    67824.039    67824.039   -406.59747   -406.59747 
   14000   -12979.411   -12979.411   -13151.933   -13151.933    333.75613    333.75613    67842.022    67842.022   -235.14636   -235.14636 
Loop time of 436.638 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.198 ns/day, 121.288 hours/ns, 2.290 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    | 436.17     | 436.17     | 436.17     |   0.0 | 99.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18331    | 0.18331    | 0.18331    |   0.0 |  0.04
Output  | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 |   0.0 |  0.00
Modify  | 0.26025    | 0.26025    | 0.26025    |   0.0 |  0.06
Other   |            | 0.02424    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.28786e+06 ave 2.28786e+06 max 2.28786e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2287862
Ave neighs/atom = 571.966
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 = 333.173505089519, Press = 4.47901095854078
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19 | 19 | 19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -12979.411   -12979.411   -13151.933   -13151.933    333.75613    333.75613    67842.022    67842.022   -235.14636   -235.14636 
   15000   -12984.382   -12984.382   -13154.143   -13154.143    328.41476    328.41476    67693.112    67693.112    1259.5328    1259.5328 
Loop time of 401.096 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.215 ns/day, 111.415 hours/ns, 2.493 timesteps/s
56.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 400.54     | 400.54     | 400.54     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19286    | 0.19286    | 0.19286    |   0.0 |  0.05
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.31853    | 0.31853    | 0.31853    |   0.0 |  0.08
Other   |            | 0.04414    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.28712e+06 ave 2.28712e+06 max 2.28712e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2287124
Ave neighs/atom = 571.781
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 = 333.266270700134, Press = -3.7147311199524
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19 | 19 | 19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -12984.382   -12984.382   -13154.143   -13154.143    328.41476    328.41476    67693.112    67693.112    1259.5328    1259.5328 
   16000   -12979.943   -12979.943   -13153.289   -13153.289    335.35106    335.35106    67832.006    67832.006   -232.19158   -232.19158 
Loop time of 379.115 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.228 ns/day, 105.310 hours/ns, 2.638 timesteps/s
61.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 378.57     | 378.57     | 378.57     |   0.0 | 99.86
Neigh   | 0.16146    | 0.16146    | 0.16146    |   0.0 |  0.04
Comm    | 0.10466    | 0.10466    | 0.10466    |   0.0 |  0.03
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.21939    | 0.21939    | 0.21939    |   0.0 |  0.06
Other   |            | 0.06398    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.28787e+06 ave 2.28787e+06 max 2.28787e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2287872
Ave neighs/atom = 571.968
Neighbor list builds = 2
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.413563324216, Press = -0.521422714787846
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19 | 19 | 19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -12979.943   -12979.943   -13153.289   -13153.289    335.35106    335.35106    67832.006    67832.006   -232.19158   -232.19158 
   17000   -12985.525   -12985.525    -13155.76    -13155.76    329.33039    329.33039    67780.591    67780.591    97.993694    97.993694 
Loop time of 372.266 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.232 ns/day, 103.407 hours/ns, 2.686 timesteps/s
62.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 371.81     | 371.81     | 371.81     |   0.0 | 99.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13462    | 0.13462    | 0.13462    |   0.0 |  0.04
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.27355    | 0.27355    | 0.27355    |   0.0 |  0.07
Other   |            | 0.04435    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.28801e+06 ave 2.28801e+06 max 2.28801e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2288012
Ave neighs/atom = 572.003
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 = 333.498444151939, Press = 0.0867202222218832
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19 | 19 | 19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -12985.525   -12985.525    -13155.76    -13155.76    329.33039    329.33039    67780.591    67780.591    97.993694    97.993694 
   18000   -12983.355   -12983.355   -13156.265   -13156.265    334.50565    334.50565     67806.92     67806.92   -182.69373   -182.69373 
Loop time of 451.666 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.191 ns/day, 125.463 hours/ns, 2.214 timesteps/s
52.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 451.09     | 451.09     | 451.09     |   0.0 | 99.87
Neigh   | 0.086653   | 0.086653   | 0.086653   |   0.0 |  0.02
Comm    | 0.10489    | 0.10489    | 0.10489    |   0.0 |  0.02
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.35593    | 0.35593    | 0.35593    |   0.0 |  0.08
Other   |            | 0.02423    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.28729e+06 ave 2.28729e+06 max 2.28729e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2287290
Ave neighs/atom = 571.822
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 = 333.572447067754, Press = 0.236087226592641
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19 | 19 | 19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -12983.355   -12983.355   -13156.265   -13156.265    334.50565    334.50565     67806.92     67806.92   -182.69373   -182.69373 
   19000   -12982.284   -12982.284    -13153.83    -13153.83    331.86821    331.86821    67723.879    67723.879     922.8398     922.8398 
Loop time of 476.101 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.181 ns/day, 132.250 hours/ns, 2.100 timesteps/s
48.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 475.42     | 475.42     | 475.42     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29436    | 0.29436    | 0.29436    |   0.0 |  0.06
Output  | 0.00011396 | 0.00011396 | 0.00011396 |   0.0 |  0.00
Modify  | 0.3207     | 0.3207     | 0.3207     |   0.0 |  0.07
Other   |            | 0.06452    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.28854e+06 ave 2.28854e+06 max 2.28854e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2288542
Ave neighs/atom = 572.135
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 = 333.518949047662, Press = -0.498893970133694
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19 | 19 | 19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -12982.284   -12982.284    -13153.83    -13153.83    331.86821    331.86821    67723.879    67723.879     922.8398     922.8398 
   20000   -12984.678   -12984.678    -13154.32    -13154.32    328.18414    328.18414    67854.293    67854.293   -642.29051   -642.29051 
Loop time of 495.795 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.174 ns/day, 137.721 hours/ns, 2.017 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    | 495.16     | 495.16     | 495.16     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22359    | 0.22359    | 0.22359    |   0.0 |  0.05
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.34995    | 0.34995    | 0.34995    |   0.0 |  0.07
Other   |            | 0.06407    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.29187e+06 ave 2.29187e+06 max 2.29187e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2291868
Ave neighs/atom = 572.967
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 = 333.639046311505, Press = -2.1215274515556
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19 | 19 | 19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -12984.678   -12984.678    -13154.32    -13154.32    328.18414    328.18414    67854.293    67854.293   -642.29051   -642.29051 
   21000   -12980.414   -12980.414   -13151.929   -13151.929    331.80729    331.80729    67770.638    67770.638    546.31741    546.31741 
Loop time of 487.079 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.177 ns/day, 135.300 hours/ns, 2.053 timesteps/s
47.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 486.49     | 486.49     | 486.49     |   0.0 | 99.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21329    | 0.21329    | 0.21329    |   0.0 |  0.04
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.35618    | 0.35618    | 0.35618    |   0.0 |  0.07
Other   |            | 0.02407    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.28733e+06 ave 2.28733e+06 max 2.28733e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2287332
Ave neighs/atom = 571.833
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.61269389517, Press = 2.54327855602519
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19 | 19 | 19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -12980.414   -12980.414   -13151.929   -13151.929    331.80729    331.80729    67770.638    67770.638    546.31741    546.31741 
   22000   -12985.486   -12985.486   -13156.596   -13156.596     331.0249     331.0249    67728.431    67728.431    642.93427    642.93427 
Loop time of 491.124 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.176 ns/day, 136.423 hours/ns, 2.036 timesteps/s
46.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 490.52     | 490.52     | 490.52     |   0.0 | 99.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16275    | 0.16275    | 0.16275    |   0.0 |  0.03
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.36145    | 0.36145    | 0.36145    |   0.0 |  0.07
Other   |            | 0.08427    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.28998e+06 ave 2.28998e+06 max 2.28998e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2289984
Ave neighs/atom = 572.496
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 = 333.590163104541, Press = -2.59629100113893
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19 | 19 | 19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -12985.486   -12985.486   -13156.596   -13156.596     331.0249     331.0249    67728.431    67728.431    642.93427    642.93427 
   23000   -12983.526   -12983.526   -13159.479   -13159.479    340.39151    340.39151    67831.848    67831.848   -708.30792   -708.30792 
Loop time of 559.668 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.154 ns/day, 155.463 hours/ns, 1.787 timesteps/s
41.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 559.04     | 559.04     | 559.04     |   0.0 | 99.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21423    | 0.21423    | 0.21423    |   0.0 |  0.04
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.31239    | 0.31239    | 0.31239    |   0.0 |  0.06
Other   |            | 0.1045     |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.29179e+06 ave 2.29179e+06 max 2.29179e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2291794
Ave neighs/atom = 572.948
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 = 333.454185326219, Press = -0.124922841110539
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19 | 19 | 19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -12983.526   -12983.526   -13159.479   -13159.479    340.39151    340.39151    67831.848    67831.848   -708.30792   -708.30792 
   24000   -12980.354   -12980.354   -13154.216   -13154.216    336.34782    336.34782    67785.707    67785.707    258.49901    258.49901 
Loop time of 482.939 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.179 ns/day, 134.150 hours/ns, 2.071 timesteps/s
48.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 482.5      | 482.5      | 482.5      |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10423    | 0.10423    | 0.10423    |   0.0 |  0.02
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.31172    | 0.31172    | 0.31172    |   0.0 |  0.06
Other   |            | 0.0243     |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.2875e+06 ave 2.2875e+06 max 2.2875e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2287500
Ave neighs/atom = 571.875
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 = 333.456303450998, Press = -0.0489169939983459
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19 | 19 | 19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -12980.354   -12980.354   -13154.216   -13154.216    336.34782    336.34782    67785.707    67785.707    258.49901    258.49901 
   25000   -12986.198   -12986.198   -13158.943   -13158.943    334.18659    334.18659    67807.927    67807.927   -459.46904   -459.46904 
Loop time of 403.252 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.214 ns/day, 112.014 hours/ns, 2.480 timesteps/s
58.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 402.84     | 402.84     | 402.84     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16482    | 0.16482    | 0.16482    |   0.0 |  0.04
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.22248    | 0.22248    | 0.22248    |   0.0 |  0.06
Other   |            | 0.02434    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.28941e+06 ave 2.28941e+06 max 2.28941e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2289414
Ave neighs/atom = 572.354
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 = 333.391300895941, Press = -1.4669484705185
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19 | 19 | 19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -12986.198   -12986.198   -13158.943   -13158.943    334.18659    334.18659    67807.927    67807.927   -459.46904   -459.46904 
   26000   -12981.355   -12981.355   -13150.791   -13150.791    327.78439    327.78439    67811.324    67811.324    173.82157    173.82157 
Loop time of 488.14 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.177 ns/day, 135.595 hours/ns, 2.049 timesteps/s
49.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 487.66     | 487.66     | 487.66     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1456     | 0.1456     | 0.1456     |   0.0 |  0.03
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.28535    | 0.28535    | 0.28535    |   0.0 |  0.06
Other   |            | 0.04465    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.28846e+06 ave 2.28846e+06 max 2.28846e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2288462
Ave neighs/atom = 572.115
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 = 333.346064130753, Press = 3.70887647171141
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19 | 19 | 19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -12981.355   -12981.355   -13150.791   -13150.791    327.78439    327.78439    67811.324    67811.324    173.82157    173.82157 
   27000   -12978.742   -12978.742   -13150.258   -13150.258    331.80823    331.80823    67745.173    67745.173    1022.4288    1022.4288 
Loop time of 564.589 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.153 ns/day, 156.830 hours/ns, 1.771 timesteps/s
43.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 563.83     | 563.83     | 563.83     |   0.0 | 99.87
Neigh   | 0.15447    | 0.15447    | 0.15447    |   0.0 |  0.03
Comm    | 0.17863    | 0.17863    | 0.17863    |   0.0 |  0.03
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.33722    | 0.33722    | 0.33722    |   0.0 |  0.06
Other   |            | 0.08502    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.28633e+06 ave 2.28633e+06 max 2.28633e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2286330
Ave neighs/atom = 571.582
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 = 333.291312732421, Press = -1.41971421783386
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19 | 19 | 19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -12978.742   -12978.742   -13150.258   -13150.258    331.80823    331.80823    67745.173    67745.173    1022.4288    1022.4288 
   28000   -12985.771   -12985.771   -13155.212   -13155.212    327.79465    327.79465    67857.501    67857.501   -797.91349   -797.91349 
Loop time of 513.755 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.168 ns/day, 142.710 hours/ns, 1.946 timesteps/s
47.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 512.98     | 512.98     | 512.98     |   0.0 | 99.85
Neigh   | 0.095589   | 0.095589   | 0.095589   |   0.0 |  0.02
Comm    | 0.18681    | 0.18681    | 0.18681    |   0.0 |  0.04
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.40401    | 0.40401    | 0.40401    |   0.0 |  0.08
Other   |            | 0.08459    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.28573e+06 ave 2.28573e+06 max 2.28573e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2285726
Ave neighs/atom = 571.432
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 = 333.276325176856, Press = -0.527949249684354
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19 | 19 | 19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -12985.771   -12985.771   -13155.212   -13155.212    327.79465    327.79465    67857.501    67857.501   -797.91349   -797.91349 
   29000   -12973.404   -12973.404    -13148.93    -13148.93    339.56572    339.56572    67790.603    67790.603    674.34603    674.34603 
Loop time of 417.904 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.207 ns/day, 116.084 hours/ns, 2.393 timesteps/s
56.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 417.36     | 417.36     | 417.36     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12539    | 0.12539    | 0.12539    |   0.0 |  0.03
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.39496    | 0.39496    | 0.39496    |   0.0 |  0.09
Other   |            | 0.02459    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.28684e+06 ave 2.28684e+06 max 2.28684e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2286838
Ave neighs/atom = 571.71
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 = 333.342362933265, Press = 0.686414070390918
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19 | 19 | 19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -12973.404   -12973.404    -13148.93    -13148.93    339.56572    339.56572    67790.603    67790.603    674.34603    674.34603 
   30000   -12986.223   -12986.223   -13158.271   -13158.271    332.83865    332.83865     67767.24     67767.24    80.542094    80.542094 
Loop time of 287.378 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.301 ns/day, 79.827 hours/ns, 3.480 timesteps/s
82.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 286.98     | 286.98     | 286.98     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10578    | 0.10578    | 0.10578    |   0.0 |  0.04
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.26393    | 0.26393    | 0.26393    |   0.0 |  0.09
Other   |            | 0.02449    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.28878e+06 ave 2.28878e+06 max 2.28878e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2288778
Ave neighs/atom = 572.194
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 = 333.373140170694, Press = -1.39509361445398
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19 | 19 | 19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -12986.223   -12986.223   -13158.271   -13158.271    332.83865    332.83865     67767.24     67767.24    80.542094    80.542094 
   31000   -12981.037   -12981.037   -13152.242   -13152.242    331.20861    331.20861    67867.226    67867.226   -575.55092   -575.55092 
Loop time of 396.954 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.218 ns/day, 110.265 hours/ns, 2.519 timesteps/s
59.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 396.23     | 396.23     | 396.23     |   0.0 | 99.82
Neigh   | 0.228      | 0.228      | 0.228      |   0.0 |  0.06
Comm    | 0.18704    | 0.18704    | 0.18704    |   0.0 |  0.05
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.28364    | 0.28364    | 0.28364    |   0.0 |  0.07
Other   |            | 0.02427    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.28641e+06 ave 2.28641e+06 max 2.28641e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2286406
Ave neighs/atom = 571.601
Neighbor list builds = 2
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.386951016268, Press = 0.254570322730745
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19 | 19 | 19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -12981.037   -12981.037   -13152.242   -13152.242    331.20861    331.20861    67867.226    67867.226   -575.55092   -575.55092 
   32000   -12989.014   -12989.014   -13159.523   -13159.523    329.86122    329.86122    67739.463    67739.463    219.33188    219.33188 
Loop time of 499.903 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.173 ns/day, 138.862 hours/ns, 2.000 timesteps/s
49.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 499        | 499        | 499        |   0.0 | 99.82
Neigh   | 0.15026    | 0.15026    | 0.15026    |   0.0 |  0.03
Comm    | 0.2069     | 0.2069     | 0.2069     |   0.0 |  0.04
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.4863     | 0.4863     | 0.4863     |   0.0 |  0.10
Other   |            | 0.06491    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.28913e+06 ave 2.28913e+06 max 2.28913e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2289134
Ave neighs/atom = 572.284
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 = 333.355257552098, Press = 0.383953374876514
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19 | 19 | 19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -12989.014   -12989.014   -13159.523   -13159.523    329.86122    329.86122    67739.463    67739.463    219.33188    219.33188 
   33000    -12981.32    -12981.32   -13155.382   -13155.382    336.73337    336.73337    67797.251    67797.251   -18.422188   -18.422188 
Loop time of 701.474 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.123 ns/day, 194.854 hours/ns, 1.426 timesteps/s
36.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 700.83     | 700.83     | 700.83     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20835    | 0.20835    | 0.20835    |   0.0 |  0.03
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.36787    | 0.36787    | 0.36787    |   0.0 |  0.05
Other   |            | 0.0657     |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.29045e+06 ave 2.29045e+06 max 2.29045e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2290448
Ave neighs/atom = 572.612
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 = 333.302253417847, Press = -0.526327076008681
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19 | 19 | 19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000    -12981.32    -12981.32   -13155.382   -13155.382    336.73337    336.73337    67797.251    67797.251   -18.422188   -18.422188 
   34000   -12978.007   -12978.007   -13155.205   -13155.205    342.80141    342.80141    67838.548    67838.548   -427.29248   -427.29248 
Loop time of 603.418 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.143 ns/day, 167.616 hours/ns, 1.657 timesteps/s
42.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 602.76     | 602.76     | 602.76     |   0.0 | 99.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20836    | 0.20836    | 0.20836    |   0.0 |  0.03
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.42322    | 0.42322    | 0.42322    |   0.0 |  0.07
Other   |            | 0.0253     |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.28928e+06 ave 2.28928e+06 max 2.28928e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2289278
Ave neighs/atom = 572.319
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
67795.2019919805

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0