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

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

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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 4.065000019967556*${_u_distance}
variable latticeconst_converted equal 4.065000019967556*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.06500001996756
Lattice spacing in x,y,z = 4.065 4.065 4.065
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.65 40.65 40.65)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000437975 secs

variable mass_converted equal 196.96655*${_u_mass}
variable mass_converted equal 196.96655*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_Zhakhovsky_2009_Au__MO_173248269481_000
pair_coeff    * * Au
mass          1 ${mass_converted}
mass          1 196.96655

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 67170.9756148454    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67170.9756148454/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67170.9756148454/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 67170.9756148454/(1*1*${_u_distance})
variable      V0_metal equal 67170.9756148454/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 67170.9756148454*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 67170.9756148454 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.875
  ghost atom cutoff = 8.875
  binsize = 4.4375, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.875
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -15109.144   -15109.144       -15240       -15240       253.15       253.15    67170.976    67170.976    2080.7787    2080.7787 
    1000   -14963.991   -14963.991   -15098.862   -15098.862     260.9158     260.9158    68132.225    68132.225   -1996.7842   -1996.7842 
Loop time of 31.4089 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.751 ns/day, 8.725 hours/ns, 31.838 timesteps/s
47.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.873     | 30.873     | 30.873     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10254    | 0.10254    | 0.10254    |   0.0 |  0.33
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.3913     | 0.3913     | 0.3913     |   0.0 |  1.25
Other   |            | 0.04171    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  704000 ave 704000 max 704000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704000
Ave neighs/atom = 176
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -14963.991   -14963.991   -15098.862   -15098.862     260.9158     260.9158    68132.225    68132.225   -1996.7842   -1996.7842 
    2000    -14980.93    -14980.93   -15110.078   -15110.078    249.84676    249.84676    67972.389    67972.389    410.76282    410.76282 
Loop time of 31.0209 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.785 ns/day, 8.617 hours/ns, 32.236 timesteps/s
49.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.475     | 30.475     | 30.475     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13434    | 0.13434    | 0.13434    |   0.0 |  0.43
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.36999    | 0.36999    | 0.36999    |   0.0 |  1.19
Other   |            | 0.04155    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  700712 ave 700712 max 700712 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 700712
Ave neighs/atom = 175.178
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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -14980.93    -14980.93   -15110.078   -15110.078    249.84676    249.84676    67972.389    67972.389    410.76282    410.76282 
    3000   -14972.221   -14972.221   -15104.153   -15104.153    255.23036    255.23036    68011.088    68011.088    335.35698    335.35698 
Loop time of 31.2723 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.763 ns/day, 8.687 hours/ns, 31.977 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.715     | 30.715     | 30.715     |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15478    | 0.15478    | 0.15478    |   0.0 |  0.49
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.38113    | 0.38113    | 0.38113    |   0.0 |  1.22
Other   |            | 0.02172    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  702194 ave 702194 max 702194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702194
Ave neighs/atom = 175.548
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -14972.221   -14972.221   -15104.153   -15104.153    255.23036    255.23036    68011.088    68011.088    335.35698    335.35698 
    4000   -14973.848   -14973.848   -15104.793   -15104.793    253.32193    253.32193    67993.431    67993.431    689.20942    689.20942 
Loop time of 30.9313 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.793 ns/day, 8.592 hours/ns, 32.330 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.536     | 30.536     | 30.536     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074207   | 0.074207   | 0.074207   |   0.0 |  0.24
Output  | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 |   0.0 |  0.00
Modify  | 0.25955    | 0.25955    | 0.25955    |   0.0 |  0.84
Other   |            | 0.06166    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  701770 ave 701770 max 701770 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 701770
Ave neighs/atom = 175.442
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -14973.848   -14973.848   -15104.793   -15104.793    253.32193    253.32193    67993.431    67993.431    689.20942    689.20942 
    5000    -14978.73    -14978.73    -15107.86    -15107.86     249.8124     249.8124    68011.932    68011.932   -243.22525   -243.22525 
Loop time of 31.2233 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.767 ns/day, 8.673 hours/ns, 32.027 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.766     | 30.766     | 30.766     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11473    | 0.11473    | 0.11473    |   0.0 |  0.37
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.32124    | 0.32124    | 0.32124    |   0.0 |  1.03
Other   |            | 0.02151    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  702010 ave 702010 max 702010 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702010
Ave neighs/atom = 175.502
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 = 248.336360280673, Press = -17.743228199176
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    -14978.73    -14978.73    -15107.86    -15107.86     249.8124     249.8124    68011.932    68011.932   -243.22525   -243.22525 
    6000     -14973.4     -14973.4   -15105.571   -15105.571    255.69461    255.69461    68064.002    68064.002    -1232.479    -1232.479 
Loop time of 31.187 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.770 ns/day, 8.663 hours/ns, 32.065 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.726     | 30.726     | 30.726     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11436    | 0.11436    | 0.11436    |   0.0 |  0.37
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.28539    | 0.28539    | 0.28539    |   0.0 |  0.92
Other   |            | 0.06156    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  701804 ave 701804 max 701804 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 701804
Ave neighs/atom = 175.451
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 = 253.075919032363, Press = -19.611159030646
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000     -14973.4     -14973.4   -15105.571   -15105.571    255.69461    255.69461    68064.002    68064.002    -1232.479    -1232.479 
    7000   -14975.833   -14975.833   -15106.371   -15106.371    252.53507    252.53507    67986.616    67986.616    638.31375    638.31375 
Loop time of 30.8972 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.796 ns/day, 8.583 hours/ns, 32.365 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.457     | 30.457     | 30.457     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05393    | 0.05393    | 0.05393    |   0.0 |  0.17
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.34414    | 0.34414    | 0.34414    |   0.0 |  1.11
Other   |            | 0.04204    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  701612 ave 701612 max 701612 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 701612
Ave neighs/atom = 175.403
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 = 253.166465683561, Press = -1.30224648680849
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -14975.833   -14975.833   -15106.371   -15106.371    252.53507    252.53507    67986.616    67986.616    638.31375    638.31375 
    8000   -14975.029   -14975.029   -15104.361   -15104.361    250.20224    250.20224    67978.163    67978.163    1184.1204    1184.1204 
Loop time of 31.1514 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.774 ns/day, 8.653 hours/ns, 32.101 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.688     | 30.688     | 30.688     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0943     | 0.0943     | 0.0943     |   0.0 |  0.30
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.34759    | 0.34759    | 0.34759    |   0.0 |  1.12
Other   |            | 0.02168    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  702100 ave 702100 max 702100 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702100
Ave neighs/atom = 175.525
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 = 253.049362839036, Press = 7.4731658332588
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -14975.029   -14975.029   -15104.361   -15104.361    250.20224    250.20224    67978.163    67978.163    1184.1204    1184.1204 
    9000   -14976.151   -14976.151   -15107.347   -15107.347    253.80722    253.80722    67945.893    67945.893    1525.2956    1525.2956 
Loop time of 37.5567 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.301 ns/day, 10.432 hours/ns, 26.626 timesteps/s
41.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.933     | 36.933     | 36.933     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13429    | 0.13429    | 0.13429    |   0.0 |  0.36
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.40763    | 0.40763    | 0.40763    |   0.0 |  1.09
Other   |            | 0.08154    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  701996 ave 701996 max 701996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 701996
Ave neighs/atom = 175.499
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 = 253.049874186448, Press = 2.88009850555229
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -14976.151   -14976.151   -15107.347   -15107.347    253.80722    253.80722    67945.893    67945.893    1525.2956    1525.2956 
   10000    -14973.39    -14973.39   -15104.765   -15104.765    254.15403    254.15403    68021.961    68021.961    -35.16746    -35.16746 
Loop time of 38.4474 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.247 ns/day, 10.680 hours/ns, 26.010 timesteps/s
40.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.845     | 37.845     | 37.845     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13381    | 0.13381    | 0.13381    |   0.0 |  0.35
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.43684    | 0.43684    | 0.43684    |   0.0 |  1.14
Other   |            | 0.03172    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  702250 ave 702250 max 702250 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702250
Ave neighs/atom = 175.562
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 = 253.036915992121, Press = 6.77929042457826
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -14973.39    -14973.39   -15104.765   -15104.765    254.15403    254.15403    68021.961    68021.961    -35.16746    -35.16746 
   11000   -14977.081   -14977.081    -15107.05    -15107.05    251.43269    251.43269    68007.223    68007.223   -74.489732   -74.489732 
Loop time of 37.6174 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.297 ns/day, 10.449 hours/ns, 26.583 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    | 37.091     | 37.091     | 37.091     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.181      | 0.181      | 0.181      |   0.0 |  0.48
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.32327    | 0.32327    | 0.32327    |   0.0 |  0.86
Other   |            | 0.02156    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  701630 ave 701630 max 701630 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 701630
Ave neighs/atom = 175.407
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 = 253.213511067858, Press = 0.926690842246278
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -14977.081   -14977.081    -15107.05    -15107.05    251.43269    251.43269    68007.223    68007.223   -74.489732   -74.489732 
   12000   -14976.473   -14976.473   -15105.513   -15105.513    249.63622    249.63622    67997.788    67997.788    490.65204    490.65204 
Loop time of 36.8598 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.344 ns/day, 10.239 hours/ns, 27.130 timesteps/s
42.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.296     | 36.296     | 36.296     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13391    | 0.13391    | 0.13391    |   0.0 |  0.36
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.36789    | 0.36789    | 0.36789    |   0.0 |  1.00
Other   |            | 0.06157    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  701784 ave 701784 max 701784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 701784
Ave neighs/atom = 175.446
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 = 253.068959747367, Press = 3.25036986769043
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -14976.473   -14976.473   -15105.513   -15105.513    249.63622    249.63622    67997.788    67997.788    490.65204    490.65204 
   13000   -14973.436   -14973.436   -15104.197   -15104.197    252.96628    252.96628    68074.395    68074.395   -1274.2563   -1274.2563 
Loop time of 36.1821 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.388 ns/day, 10.051 hours/ns, 27.638 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    | 35.439     | 35.439     | 35.439     |   0.0 | 97.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13406    | 0.13406    | 0.13406    |   0.0 |  0.37
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.49753    | 0.49753    | 0.49753    |   0.0 |  1.38
Other   |            | 0.1116     |            |       |  0.31

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  702200 ave 702200 max 702200 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702200
Ave neighs/atom = 175.55
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 = 253.077070193767, Press = 3.38283360599286
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -14973.436   -14973.436   -15104.197   -15104.197    252.96628    252.96628    68074.395    68074.395   -1274.2563   -1274.2563 
   14000    -14971.41    -14971.41    -15103.53    -15103.53    255.59509    255.59509    68054.203    68054.203   -698.38685   -698.38685 
Loop time of 35.8564 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.410 ns/day, 9.960 hours/ns, 27.889 timesteps/s
43.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.331     | 35.331     | 35.331     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16765    | 0.16765    | 0.16765    |   0.0 |  0.47
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.33678    | 0.33678    | 0.33678    |   0.0 |  0.94
Other   |            | 0.0213     |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  701670 ave 701670 max 701670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 701670
Ave neighs/atom = 175.417
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 = 253.145935493234, Press = -0.753722678369283
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    -14971.41    -14971.41    -15103.53    -15103.53    255.59509    255.59509    68054.203    68054.203   -698.38685   -698.38685 
   15000   -14972.238   -14972.238   -15103.287   -15103.287    253.52259    253.52259    68065.592    68065.592    -886.3426    -886.3426 
Loop time of 35.6069 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.426 ns/day, 9.891 hours/ns, 28.084 timesteps/s
43.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.115     | 35.115     | 35.115     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093603   | 0.093603   | 0.093603   |   0.0 |  0.26
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.37654    | 0.37654    | 0.37654    |   0.0 |  1.06
Other   |            | 0.02156    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  701604 ave 701604 max 701604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 701604
Ave neighs/atom = 175.401
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 = 253.108792161626, Press = -1.50016448847704
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -14972.238   -14972.238   -15103.287   -15103.287    253.52259    253.52259    68065.592    68065.592    -886.3426    -886.3426 
   16000    -14977.02    -14977.02   -15106.749   -15106.749    250.97046    250.97046     67969.26     67969.26    1054.9049    1054.9049 
Loop time of 33.8787 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.550 ns/day, 9.411 hours/ns, 29.517 timesteps/s
45.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.188     | 33.188     | 33.188     |   0.0 | 97.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19451    | 0.19451    | 0.19451    |   0.0 |  0.57
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.39445    | 0.39445    | 0.39445    |   0.0 |  1.16
Other   |            | 0.1016     |            |       |  0.30

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  701638 ave 701638 max 701638 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 701638
Ave neighs/atom = 175.41
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 = 253.073961619705, Press = -0.278364546770558
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -14977.02    -14977.02   -15106.749   -15106.749    250.97046    250.97046     67969.26     67969.26    1054.9049    1054.9049 
   17000   -14972.773   -14972.773   -15104.834   -15104.834    255.48036    255.48036    67998.478    67998.478    598.76275    598.76275 
Loop time of 30.8969 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.796 ns/day, 8.582 hours/ns, 32.366 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.435     | 30.435     | 30.435     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13387    | 0.13387    | 0.13387    |   0.0 |  0.43
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.28697    | 0.28697    | 0.28697    |   0.0 |  0.93
Other   |            | 0.04137    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  701964 ave 701964 max 701964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 701964
Ave neighs/atom = 175.491
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 = 253.059981643558, Press = 1.20571006501858
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -14972.773   -14972.773   -15104.834   -15104.834    255.48036    255.48036    67998.478    67998.478    598.76275    598.76275 
   18000   -14976.992   -14976.992   -15107.163   -15107.163    251.82447    251.82447    68019.979    68019.979   -366.31132   -366.31132 
Loop time of 30.1668 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.864 ns/day, 8.380 hours/ns, 33.149 timesteps/s
51.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.695     | 29.695     | 29.695     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093775   | 0.093775   | 0.093775   |   0.0 |  0.31
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.30642    | 0.30642    | 0.30642    |   0.0 |  1.02
Other   |            | 0.07159    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  701888 ave 701888 max 701888 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 701888
Ave neighs/atom = 175.472
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 = 253.144193947416, Press = 1.00775816802268
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -14976.992   -14976.992   -15107.163   -15107.163    251.82447    251.82447    68019.979    68019.979   -366.31132   -366.31132 
   19000   -14975.205   -14975.205   -15106.001   -15106.001    253.03375    253.03375    68040.332    68040.332   -721.11272   -721.11272 
Loop time of 28.4272 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.039 ns/day, 7.896 hours/ns, 35.178 timesteps/s
54.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.045     | 28.045     | 28.045     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073969   | 0.073969   | 0.073969   |   0.0 |  0.26
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.2656     | 0.2656     | 0.2656     |   0.0 |  0.93
Other   |            | 0.04242    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  701834 ave 701834 max 701834 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 701834
Ave neighs/atom = 175.458
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 = 253.192972971652, Press = -0.695839705733885
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -14975.205   -14975.205   -15106.001   -15106.001    253.03375    253.03375    68040.332    68040.332   -721.11272   -721.11272 
   20000   -14979.452   -14979.452   -15110.428   -15110.428    253.38084    253.38084    67973.289    67973.289    389.66938    389.66938 
Loop time of 30.0079 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.879 ns/day, 8.336 hours/ns, 33.325 timesteps/s
51.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.366     | 29.366     | 29.366     |   0.0 | 97.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13442    | 0.13442    | 0.13442    |   0.0 |  0.45
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.44611    | 0.44611    | 0.44611    |   0.0 |  1.49
Other   |            | 0.06157    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  701754 ave 701754 max 701754 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 701754
Ave neighs/atom = 175.439
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 = 253.085054392686, Press = -1.20819317115634
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -14979.452   -14979.452   -15110.428   -15110.428    253.38084    253.38084    67973.289    67973.289    389.66938    389.66938 
   21000   -14973.708   -14973.708   -15103.964   -15103.964    251.99028    251.99028    67957.099    67957.099     1769.523     1769.523 
Loop time of 28.8566 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.994 ns/day, 8.016 hours/ns, 34.654 timesteps/s
53.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.433     | 28.433     | 28.433     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1141     | 0.1141     | 0.1141     |   0.0 |  0.40
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.28763    | 0.28763    | 0.28763    |   0.0 |  1.00
Other   |            | 0.02146    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  702266 ave 702266 max 702266 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702266
Ave neighs/atom = 175.566
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 = 253.035599358861, Press = 0.621922012462635
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -14973.708   -14973.708   -15103.964   -15103.964    251.99028    251.99028    67957.099    67957.099     1769.523     1769.523 
   22000   -14975.347   -14975.347   -15108.883   -15108.883    258.33432    258.33432    67966.512    67966.512    834.43277    834.43277 
Loop time of 29.079 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.971 ns/day, 8.078 hours/ns, 34.389 timesteps/s
53.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.584     | 28.584     | 28.584     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11372    | 0.11372    | 0.11372    |   0.0 |  0.39
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.35979    | 0.35979    | 0.35979    |   0.0 |  1.24
Other   |            | 0.02151    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  701982 ave 701982 max 701982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 701982
Ave neighs/atom = 175.495
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 = 252.975839661933, Press = 1.00394879396336
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -14975.347   -14975.347   -15108.883   -15108.883    258.33432    258.33432    67966.512    67966.512    834.43277    834.43277 
   23000   -14973.561   -14973.561   -15105.189   -15105.189    254.64262    254.64262    68048.418    68048.418   -767.78505   -767.78505 
Loop time of 27.6352 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.126 ns/day, 7.676 hours/ns, 36.186 timesteps/s
55.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.296     | 27.296     | 27.296     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093221   | 0.093221   | 0.093221   |   0.0 |  0.34
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.22455    | 0.22455    | 0.22455    |   0.0 |  0.81
Other   |            | 0.02114    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  702054 ave 702054 max 702054 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702054
Ave neighs/atom = 175.513
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 = 253.052615408212, Press = 0.720165313632284
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -14973.561   -14973.561   -15105.189   -15105.189    254.64262    254.64262    68048.418    68048.418   -767.78505   -767.78505 
   24000   -14970.134   -14970.134   -15104.834   -15104.834    260.58628    260.58628    68069.464    68069.464   -1177.1641   -1177.1641 
Loop time of 26.3559 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.278 ns/day, 7.321 hours/ns, 37.942 timesteps/s
58.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.017     | 26.017     | 26.017     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073368   | 0.073368   | 0.073368   |   0.0 |  0.28
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.24402    | 0.24402    | 0.24402    |   0.0 |  0.93
Other   |            | 0.02126    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  701648 ave 701648 max 701648 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 701648
Ave neighs/atom = 175.412
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.066813142114, Press = -0.625815657835534
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -14970.134   -14970.134   -15104.834   -15104.834    260.58628    260.58628    68069.464    68069.464   -1177.1641   -1177.1641 
   25000   -14975.286   -14975.286   -15106.148   -15106.148     253.1601     253.1601    67913.354    67913.354    2597.3532    2597.3532 
Loop time of 25.7028 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.362 ns/day, 7.140 hours/ns, 38.906 timesteps/s
60.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.211     | 25.211     | 25.211     |   0.0 | 98.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093974   | 0.093974   | 0.093974   |   0.0 |  0.37
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.30645    | 0.30645    | 0.30645    |   0.0 |  1.19
Other   |            | 0.09127    |            |       |  0.36

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  701528 ave 701528 max 701528 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 701528
Ave neighs/atom = 175.382
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
68014.9862751003

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0