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

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

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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.9946166351437573*${_u_distance}
variable latticeconst_converted equal 3.9946166351437573*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.99461663514376
Lattice spacing in x,y,z = 3.99462 3.99462 3.99462
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (39.9462 39.9462 39.9462)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000519037 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 EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001
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 63741.9460982933    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 63741.9460982933/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 63741.9460982933/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 63741.9460982933/(1*1*${_u_distance})
variable      V0_metal equal 63741.9460982933/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 63741.9460982933*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 63741.9460982933 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 = 7.61876
  ghost atom cutoff = 7.61876
  binsize = 3.80938, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.61876
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -12967.237   -12967.237   -13139.446   -13139.446       333.15       333.15    63741.946    63741.946    2885.6875    2885.6875 
    1000   -12776.189   -12776.189   -12948.795   -12948.795      333.918      333.918    65522.855    65522.855    627.51245    627.51245 
Loop time of 74.3193 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.163 ns/day, 20.644 hours/ns, 13.455 timesteps/s
38.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.795     | 73.795     | 73.795     |   0.0 | 99.29
Neigh   | 0.056282   | 0.056282   | 0.056282   |   0.0 |  0.08
Comm    | 0.1111     | 0.1111     | 0.1111     |   0.0 |  0.15
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.31745    | 0.31745    | 0.31745    |   0.0 |  0.43
Other   |            | 0.03982    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  477834 ave 477834 max 477834 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 477834
Ave neighs/atom = 119.459
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -12776.189   -12776.189   -12948.795   -12948.795      333.918      333.918    65522.855    65522.855    627.51245    627.51245 
    2000   -12794.063   -12794.063   -12962.253   -12962.253    325.37551    325.37551    65547.076    65547.076   -125.21621   -125.21621 
Loop time of 72.55 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.191 ns/day, 20.153 hours/ns, 13.784 timesteps/s
40.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.053     | 72.053     | 72.053     |   0.0 | 99.31
Neigh   | 0.036875   | 0.036875   | 0.036875   |   0.0 |  0.05
Comm    | 0.10048    | 0.10048    | 0.10048    |   0.0 |  0.14
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.31999    | 0.31999    | 0.31999    |   0.0 |  0.44
Other   |            | 0.03986    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  470082 ave 470082 max 470082 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 470082
Ave neighs/atom = 117.52
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -12794.063   -12794.063   -12962.253   -12962.253    325.37551    325.37551    65547.076    65547.076   -125.21621   -125.21621 
    3000   -12783.817   -12783.817   -12959.745   -12959.745    340.34461    340.34461    65642.101    65642.101   -330.48929   -330.48929 
Loop time of 71.4718 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.209 ns/day, 19.853 hours/ns, 13.992 timesteps/s
40.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.847     | 70.847     | 70.847     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10054    | 0.10054    | 0.10054    |   0.0 |  0.14
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.46517    | 0.46517    | 0.46517    |   0.0 |  0.65
Other   |            | 0.05936    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  471016 ave 471016 max 471016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 471016
Ave neighs/atom = 117.754
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -12783.817   -12783.817   -12959.745   -12959.745    340.34461    340.34461    65642.101    65642.101   -330.48929   -330.48929 
    4000   -12789.129   -12789.129    -12959.57    -12959.57    329.72998    329.72998    65589.644    65589.644   -68.056478   -68.056478 
Loop time of 68.4897 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.262 ns/day, 19.025 hours/ns, 14.601 timesteps/s
42.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.935     | 67.935     | 67.935     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12098    | 0.12098    | 0.12098    |   0.0 |  0.18
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.37991    | 0.37991    | 0.37991    |   0.0 |  0.55
Other   |            | 0.05401    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  470126 ave 470126 max 470126 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 470126
Ave neighs/atom = 117.531
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -12789.129   -12789.129    -12959.57    -12959.57    329.72998    329.72998    65589.644    65589.644   -68.056478   -68.056478 
    5000   -12788.603   -12788.603   -12958.306   -12958.306    328.30116    328.30116    65583.864    65583.864    33.880335    33.880335 
Loop time of 60.5408 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.427 ns/day, 16.817 hours/ns, 16.518 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    | 60.031     | 60.031     | 60.031     |   0.0 | 99.16
Neigh   | 0.016238   | 0.016238   | 0.016238   |   0.0 |  0.03
Comm    | 0.080957   | 0.080957   | 0.080957   |   0.0 |  0.13
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.37586    | 0.37586    | 0.37586    |   0.0 |  0.62
Other   |            | 0.03671    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5842 ave 5842 max 5842 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:  470388 ave 470388 max 470388 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 470388
Ave neighs/atom = 117.597
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 = 335.362714033198, Press = -147.093221828133
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -12788.603   -12788.603   -12958.306   -12958.306    328.30116    328.30116    65583.864    65583.864    33.880335    33.880335 
    6000   -12786.675   -12786.675   -12957.691   -12957.691    330.84144    330.84144    65517.237    65517.237    315.05354    315.05354 
Loop time of 58.7027 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.472 ns/day, 16.306 hours/ns, 17.035 timesteps/s
50.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.109     | 58.109     | 58.109     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12038    | 0.12038    | 0.12038    |   0.0 |  0.21
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.43371    | 0.43371    | 0.43371    |   0.0 |  0.74
Other   |            | 0.03985    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  470748 ave 470748 max 470748 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 470748
Ave neighs/atom = 117.687
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 = 332.869693559894, Press = -22.0779009043909
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -12786.675   -12786.675   -12957.691   -12957.691    330.84144    330.84144    65517.237    65517.237    315.05354    315.05354 
    7000   -12789.242   -12789.242   -12961.045   -12961.045    332.36394    332.36394    65358.114    65358.114    1068.4824    1068.4824 
Loop time of 68.3404 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.264 ns/day, 18.983 hours/ns, 14.633 timesteps/s
42.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.782     | 67.782     | 67.782     |   0.0 | 99.18
Neigh   | 0.034579   | 0.034579   | 0.034579   |   0.0 |  0.05
Comm    | 0.060978   | 0.060978   | 0.060978   |   0.0 |  0.09
Output  | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 |   0.0 |  0.00
Modify  | 0.40293    | 0.40293    | 0.40293    |   0.0 |  0.59
Other   |            | 0.05992    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5842 ave 5842 max 5842 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:  472266 ave 472266 max 472266 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 472266
Ave neighs/atom = 118.067
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 = 333.094181903404, Press = 10.6925433427939
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -12789.242   -12789.242   -12961.045   -12961.045    332.36394    332.36394    65358.114    65358.114    1068.4824    1068.4824 
    8000   -12787.992   -12787.992   -12959.133   -12959.133    331.08347    331.08347    65540.589    65540.589    88.389481    88.389481 
Loop time of 65.5769 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.318 ns/day, 18.216 hours/ns, 15.249 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    | 65.039     | 65.039     | 65.039     |   0.0 | 99.18
Neigh   | 0.036288   | 0.036288   | 0.036288   |   0.0 |  0.06
Comm    | 0.080694   | 0.080694   | 0.080694   |   0.0 |  0.12
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.40119    | 0.40119    | 0.40119    |   0.0 |  0.61
Other   |            | 0.01942    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  468094 ave 468094 max 468094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 468094
Ave neighs/atom = 117.023
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 = 332.974563880235, Press = 18.0037913442669
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -12787.992   -12787.992   -12959.133   -12959.133    331.08347    331.08347    65540.589    65540.589    88.389481    88.389481 
    9000   -12784.765   -12784.765   -12960.969   -12960.969    340.87777    340.87777    65678.006    65678.006   -647.71309   -647.71309 
Loop time of 68.3572 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.264 ns/day, 18.988 hours/ns, 14.629 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    | 67.737     | 67.737     | 67.737     |   0.0 | 99.09
Neigh   | 0.1008     | 0.1008     | 0.1008     |   0.0 |  0.15
Comm    | 0.090215   | 0.090215   | 0.090215   |   0.0 |  0.13
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.37036    | 0.37036    | 0.37036    |   0.0 |  0.54
Other   |            | 0.05909    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5843 ave 5843 max 5843 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:  471108 ave 471108 max 471108 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 471108
Ave neighs/atom = 117.777
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 = 333.631695279687, Press = 0.736971071457585
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -12784.765   -12784.765   -12960.969   -12960.969    340.87777    340.87777    65678.006    65678.006   -647.71309   -647.71309 
   10000   -12795.184   -12795.184   -12965.113   -12965.113    328.73782    328.73782    65574.184    65574.184   -241.51227   -241.51227 
Loop time of 69.3077 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.247 ns/day, 19.252 hours/ns, 14.428 timesteps/s
41.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.771     | 68.771     | 68.771     |   0.0 | 99.23
Neigh   | 0.047323   | 0.047323   | 0.047323   |   0.0 |  0.07
Comm    | 0.079944   | 0.079944   | 0.079944   |   0.0 |  0.12
Output  | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 |   0.0 |  0.00
Modify  | 0.38947    | 0.38947    | 0.38947    |   0.0 |  0.56
Other   |            | 0.01952    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  471292 ave 471292 max 471292 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 471292
Ave neighs/atom = 117.823
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 = 333.519980370937, Press = -2.99840143671599
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -12795.184   -12795.184   -12965.113   -12965.113    328.73782    328.73782    65574.184    65574.184   -241.51227   -241.51227 
   11000   -12783.994   -12783.994   -12957.492   -12957.492    335.64289    335.64289    65569.487    65569.487     46.94884     46.94884 
Loop time of 68.7711 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.256 ns/day, 19.103 hours/ns, 14.541 timesteps/s
41.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.194     | 68.194     | 68.194     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15891    | 0.15891    | 0.15891    |   0.0 |  0.23
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.37905    | 0.37905    | 0.37905    |   0.0 |  0.55
Other   |            | 0.03911    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5843 ave 5843 max 5843 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:  470924 ave 470924 max 470924 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 470924
Ave neighs/atom = 117.731
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 = 333.296156232212, Press = -5.41366055065968
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -12783.994   -12783.994   -12957.492   -12957.492    335.64289    335.64289    65569.487    65569.487     46.94884     46.94884 
   12000   -12787.003   -12787.003   -12960.332   -12960.332    335.31554    335.31554    65451.459    65451.459    622.10365    622.10365 
Loop time of 75.4046 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.146 ns/day, 20.946 hours/ns, 13.262 timesteps/s
38.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.909     | 74.909     | 74.909     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078645   | 0.078645   | 0.078645   |   0.0 |  0.10
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.39823    | 0.39823    | 0.39823    |   0.0 |  0.53
Other   |            | 0.01909    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  470816 ave 470816 max 470816 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 470816
Ave neighs/atom = 117.704
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 = 333.428098766303, Press = -4.21705198898232
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -12787.003   -12787.003   -12960.332   -12960.332    335.31554    335.31554    65451.459    65451.459    622.10365    622.10365 
   13000   -12788.031   -12788.031   -12962.803   -12962.803    338.10815    338.10815    65326.432    65326.432    1333.1181    1333.1181 
Loop time of 73.8704 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.170 ns/day, 20.520 hours/ns, 13.537 timesteps/s
38.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.228     | 73.228     | 73.228     |   0.0 | 99.13
Neigh   | 0.045467   | 0.045467   | 0.045467   |   0.0 |  0.06
Comm    | 0.058702   | 0.058702   | 0.058702   |   0.0 |  0.08
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.47938    | 0.47938    | 0.47938    |   0.0 |  0.65
Other   |            | 0.059      |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  467000 ave 467000 max 467000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 467000
Ave neighs/atom = 116.75
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 = 333.460645530775, Press = 3.29110448646311
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -12788.031   -12788.031   -12962.803   -12962.803    338.10815    338.10815    65326.432    65326.432    1333.1181    1333.1181 
   14000   -12786.974   -12786.974   -12958.908   -12958.908    332.61897    332.61897    65567.221    65567.221    48.968858    48.968858 
Loop time of 74.3124 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.163 ns/day, 20.642 hours/ns, 13.457 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    | 73.719     | 73.719     | 73.719     |   0.0 | 99.20
Neigh   | 0.036626   | 0.036626   | 0.036626   |   0.0 |  0.05
Comm    | 0.11897    | 0.11897    | 0.11897    |   0.0 |  0.16
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.39857    | 0.39857    | 0.39857    |   0.0 |  0.54
Other   |            | 0.03896    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5843 ave 5843 max 5843 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:  473818 ave 473818 max 473818 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 473818
Ave neighs/atom = 118.454
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 = 333.441908099011, Press = 4.34367087672046
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -12786.974   -12786.974   -12958.908   -12958.908    332.61897    332.61897    65567.221    65567.221    48.968858    48.968858 
   15000    -12789.44    -12789.44   -12960.862   -12960.862    331.62642    331.62642    65616.414    65616.414   -259.90017   -259.90017 
Loop time of 75.3964 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.146 ns/day, 20.943 hours/ns, 13.263 timesteps/s
38.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.918     | 74.918     | 74.918     |   0.0 | 99.37
Neigh   | 0.052171   | 0.052171   | 0.052171   |   0.0 |  0.07
Comm    | 0.089439   | 0.089439   | 0.089439   |   0.0 |  0.12
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.29755    | 0.29755    | 0.29755    |   0.0 |  0.39
Other   |            | 0.03885    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5844 ave 5844 max 5844 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:  470728 ave 470728 max 470728 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 470728
Ave neighs/atom = 117.682
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 = 333.629210849304, Press = -0.0146537208636881
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -12789.44    -12789.44   -12960.862   -12960.862    331.62642    331.62642    65616.414    65616.414   -259.90017   -259.90017 
   16000   -12784.666   -12784.666   -12959.915   -12959.915    339.03077    339.03077    65592.251    65592.251   -155.06967   -155.06967 
Loop time of 85.8547 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.006 ns/day, 23.849 hours/ns, 11.648 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.156     | 85.156     | 85.156     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18009    | 0.18009    | 0.18009    |   0.0 |  0.21
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.47933    | 0.47933    | 0.47933    |   0.0 |  0.56
Other   |            | 0.03934    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  470418 ave 470418 max 470418 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 470418
Ave neighs/atom = 117.605
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.498233988379, Press = -1.9422061761072
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -12784.666   -12784.666   -12959.915   -12959.915    339.03077    339.03077    65592.251    65592.251   -155.06967   -155.06967 
   17000   -12787.944   -12787.944   -12962.265   -12962.265    337.23613    337.23613     65447.22     65447.22    620.47617    620.47617 
Loop time of 86.2577 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.002 ns/day, 23.960 hours/ns, 11.593 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.679     | 85.679     | 85.679     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1391     | 0.1391     | 0.1391     |   0.0 |  0.16
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.41916    | 0.41916    | 0.41916    |   0.0 |  0.49
Other   |            | 0.02088    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  470120 ave 470120 max 470120 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 470120
Ave neighs/atom = 117.53
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 = 333.623124376998, Press = -1.32617629116316
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -12787.944   -12787.944   -12962.265   -12962.265    337.23613    337.23613     65447.22     65447.22    620.47617    620.47617 
   18000   -12787.547   -12787.547   -12962.893   -12962.893    339.21946    339.21946    65382.933    65382.933     905.3578     905.3578 
Loop time of 86.33 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.001 ns/day, 23.981 hours/ns, 11.583 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.569     | 85.569     | 85.569     |   0.0 | 99.12
Neigh   | 0.20212    | 0.20212    | 0.20212    |   0.0 |  0.23
Comm    | 0.040141   | 0.040141   | 0.040141   |   0.0 |  0.05
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.47942    | 0.47942    | 0.47942    |   0.0 |  0.56
Other   |            | 0.03914    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  473198 ave 473198 max 473198 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 473198
Ave neighs/atom = 118.299
Neighbor list builds = 4
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 = 333.591698531594, Press = 3.10641885871288
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -12787.547   -12787.547   -12962.893   -12962.893    339.21946    339.21946    65382.933    65382.933     905.3578     905.3578 
   19000   -12789.295   -12789.295   -12958.542   -12958.542    327.41994    327.41994    65578.073    65578.073   -87.929414   -87.929414 
Loop time of 83.9655 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.029 ns/day, 23.324 hours/ns, 11.910 timesteps/s
34.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.315     | 83.315     | 83.315     |   0.0 | 99.23
Neigh   | 0.093673   | 0.093673   | 0.093673   |   0.0 |  0.11
Comm    | 0.079379   | 0.079379   | 0.079379   |   0.0 |  0.09
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.37814    | 0.37814    | 0.37814    |   0.0 |  0.45
Other   |            | 0.09921    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5843 ave 5843 max 5843 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:  472360 ave 472360 max 472360 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 472360
Ave neighs/atom = 118.09
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 = 333.490345490434, Press = 2.95904245735872
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -12789.295   -12789.295   -12958.542   -12958.542    327.41994    327.41994    65578.073    65578.073   -87.929414   -87.929414 
   20000   -12788.463   -12788.463   -12960.439   -12960.439    332.70019    332.70019    65598.584    65598.584   -283.95116   -283.95116 
Loop time of 80.2508 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.077 ns/day, 22.292 hours/ns, 12.461 timesteps/s
35.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.713     | 79.713     | 79.713     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099479   | 0.099479   | 0.099479   |   0.0 |  0.12
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.41891    | 0.41891    | 0.41891    |   0.0 |  0.52
Other   |            | 0.01921    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  470504 ave 470504 max 470504 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 470504
Ave neighs/atom = 117.626
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 = 333.475688597464, Press = 0.379170835518341
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -12788.463   -12788.463   -12960.439   -12960.439    332.70019    332.70019    65598.584    65598.584   -283.95116   -283.95116 
   21000   -12786.547   -12786.547   -12958.479   -12958.479    332.61417    332.61417    65597.771    65597.771   -124.70031   -124.70031 
Loop time of 79.8721 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.082 ns/day, 22.187 hours/ns, 12.520 timesteps/s
35.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.358     | 79.358     | 79.358     |   0.0 | 99.36
Neigh   | 0.036126   | 0.036126   | 0.036126   |   0.0 |  0.05
Comm    | 0.13979    | 0.13979    | 0.13979    |   0.0 |  0.18
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.29887    | 0.29887    | 0.29887    |   0.0 |  0.37
Other   |            | 0.0392     |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5843 ave 5843 max 5843 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:  471426 ave 471426 max 471426 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 471426
Ave neighs/atom = 117.856
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 = 333.436389984601, Press = -0.455701468729167
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -12786.547   -12786.547   -12958.479   -12958.479    332.61417    332.61417    65597.771    65597.771   -124.70031   -124.70031 
   22000   -12788.089   -12788.089   -12960.391   -12960.391    333.33124    333.33124    65554.473    65554.473    81.719969    81.719969 
Loop time of 76.8012 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.125 ns/day, 21.334 hours/ns, 13.021 timesteps/s
37.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.255     | 76.255     | 76.255     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038174   | 0.038174   | 0.038174   |   0.0 |  0.05
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.46849    | 0.46849    | 0.46849    |   0.0 |  0.61
Other   |            | 0.03902    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  470158 ave 470158 max 470158 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 470158
Ave neighs/atom = 117.54
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 = 333.454475153264, Press = -1.49495150272937
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -12788.089   -12788.089   -12960.391   -12960.391    333.33124    333.33124    65554.473    65554.473    81.719969    81.719969 
   23000   -12795.762   -12795.762   -12966.042   -12966.042    329.41757    329.41757    65328.836    65328.836    1059.6299    1059.6299 
Loop time of 75.5241 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.144 ns/day, 20.979 hours/ns, 13.241 timesteps/s
37.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.916     | 74.916     | 74.916     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059085   | 0.059085   | 0.059085   |   0.0 |  0.08
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.44944    | 0.44944    | 0.44944    |   0.0 |  0.60
Other   |            | 0.09921    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  471742 ave 471742 max 471742 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 471742
Ave neighs/atom = 117.936
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 = 333.326630227107, Press = -1.39599619590225
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -12795.762   -12795.762   -12966.042   -12966.042    329.41757    329.41757    65328.836    65328.836    1059.6299    1059.6299 
   24000   -12786.128   -12786.128   -12959.314   -12959.314    335.03983    335.03983    65446.714    65446.714    788.26991    788.26991 
Loop time of 71.7962 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.203 ns/day, 19.943 hours/ns, 13.928 timesteps/s
39.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.226     | 71.226     | 71.226     |   0.0 | 99.21
Neigh   | 0.035684   | 0.035684   | 0.035684   |   0.0 |  0.05
Comm    | 0.06762    | 0.06762    | 0.06762    |   0.0 |  0.09
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.42813    | 0.42813    | 0.42813    |   0.0 |  0.60
Other   |            | 0.03895    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5843 ave 5843 max 5843 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:  472988 ave 472988 max 472988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 472988
Ave neighs/atom = 118.247
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 = 333.352435792105, Press = 0.603866384107405
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -12786.128   -12786.128   -12959.314   -12959.314    335.03983    335.03983    65446.714    65446.714    788.26991    788.26991 
   25000   -12785.469   -12785.469   -12958.655   -12958.655    335.04094    335.04094    65530.476    65530.476    210.12184    210.12184 
Loop time of 62.1441 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.390 ns/day, 17.262 hours/ns, 16.092 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    | 61.501     | 61.501     | 61.501     |   0.0 | 98.97
Neigh   | 0.035108   | 0.035108   | 0.035108   |   0.0 |  0.06
Comm    | 0.099984   | 0.099984   | 0.099984   |   0.0 |  0.16
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.44848    | 0.44848    | 0.44848    |   0.0 |  0.72
Other   |            | 0.0593     |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  469182 ave 469182 max 469182 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 469182
Ave neighs/atom = 117.296
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 = 333.394305485213, Press = 0.856406801543482
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -12785.469   -12785.469   -12958.655   -12958.655    335.04094    335.04094    65530.476    65530.476    210.12184    210.12184 
   26000   -12796.125   -12796.125   -12965.215   -12965.215     327.1166     327.1166     65531.78     65531.78    -37.74923    -37.74923 
Loop time of 58.4372 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.479 ns/day, 16.233 hours/ns, 17.112 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    | 57.941     | 57.941     | 57.941     |   0.0 | 99.15
Neigh   | 0.034571   | 0.034571   | 0.034571   |   0.0 |  0.06
Comm    | 0.099955   | 0.099955   | 0.099955   |   0.0 |  0.17
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.32195    | 0.32195    | 0.32195    |   0.0 |  0.55
Other   |            | 0.03942    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5843 ave 5843 max 5843 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:  470350 ave 470350 max 470350 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 470350
Ave neighs/atom = 117.588
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 = 333.387039548066, Press = -0.133192772159381
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -12796.125   -12796.125   -12965.215   -12965.215     327.1166     327.1166     65531.78     65531.78    -37.74923    -37.74923 
   27000   -12784.672   -12784.672   -12959.556   -12959.556    338.32352    338.32352    65574.095    65574.095   -83.335799   -83.335799 
Loop time of 50.4656 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.712 ns/day, 14.018 hours/ns, 19.815 timesteps/s
57.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.051     | 50.051     | 50.051     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068922   | 0.068922   | 0.068922   |   0.0 |  0.14
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.27588    | 0.27588    | 0.27588    |   0.0 |  0.55
Other   |            | 0.06953    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  471980 ave 471980 max 471980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 471980
Ave neighs/atom = 117.995
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 = 333.301389976091, Press = -0.507037340110519
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -12784.672   -12784.672   -12959.556   -12959.556    338.32352    338.32352    65574.095    65574.095   -83.335799   -83.335799 
   28000   -12789.688   -12789.688   -12959.921   -12959.921    329.32836    329.32836    65547.331    65547.331    107.72624    107.72624 
Loop time of 59.237 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.459 ns/day, 16.455 hours/ns, 16.881 timesteps/s
48.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.754     | 58.754     | 58.754     |   0.0 | 99.18
Neigh   | 0.053039   | 0.053039   | 0.053039   |   0.0 |  0.09
Comm    | 0.12195    | 0.12195    | 0.12195    |   0.0 |  0.21
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.24867    | 0.24867    | 0.24867    |   0.0 |  0.42
Other   |            | 0.05916    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  472272 ave 472272 max 472272 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 472272
Ave neighs/atom = 118.068
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 = 333.243136962161, Press = 0.5640535575725
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -12789.688   -12789.688   -12959.921   -12959.921    329.32836    329.32836    65547.331    65547.331    107.72624    107.72624 
   29000   -12785.801   -12785.801   -12957.975   -12957.975    333.08112    333.08112    65559.283    65559.283    96.241737    96.241737 
Loop time of 62.9085 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.373 ns/day, 17.475 hours/ns, 15.896 timesteps/s
45.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.31      | 62.31      | 62.31      |   0.0 | 99.05
Neigh   | 0.12126    | 0.12126    | 0.12126    |   0.0 |  0.19
Comm    | 0.059736   | 0.059736   | 0.059736   |   0.0 |  0.09
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.37824    | 0.37824    | 0.37824    |   0.0 |  0.60
Other   |            | 0.03961    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5842 ave 5842 max 5842 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:  472088 ave 472088 max 472088 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 472088
Ave neighs/atom = 118.022
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 = 333.166323985897, Press = 0.460288069710295
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -12785.801   -12785.801   -12957.975   -12957.975    333.08112    333.08112    65559.283    65559.283    96.241737    96.241737 
   30000   -12791.675   -12791.675   -12961.425   -12961.425    328.39374    328.39374    65578.416    65578.416   -169.28967   -169.28967 
Loop time of 59.8897 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.443 ns/day, 16.636 hours/ns, 16.697 timesteps/s
48.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.442     | 59.442     | 59.442     |   0.0 | 99.25
Neigh   | 0.049896   | 0.049896   | 0.049896   |   0.0 |  0.08
Comm    | 0.060023   | 0.060023   | 0.060023   |   0.0 |  0.10
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.27856    | 0.27856    | 0.27856    |   0.0 |  0.47
Other   |            | 0.05917    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5843 ave 5843 max 5843 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:  471268 ave 471268 max 471268 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 471268
Ave neighs/atom = 117.817
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"
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
65564.1699839258

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0