# 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 4.08997417986393*${_u_distance}
variable latticeconst_converted equal 4.08997417986393*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.08997417986393
Lattice spacing in x,y,z = 4.08997 4.08997 4.08997
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.8997 40.8997 40.8997)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.0105231 secs

variable mass_converted equal 107.8682*${_u_mass}
variable mass_converted equal 107.8682*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_HaleWongZimmerman_2008PairMorse_PdAgH__MO_108983864770_005
pair_coeff    * * Ag
mass          1 ${mass_converted}
mass          1 107.8682

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 68416.6332427255    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 68416.6332427255/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 68416.6332427255/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 68416.6332427255/(1*1*${_u_distance})
variable      V0_metal equal 68416.6332427255/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 68416.6332427255*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 68416.6332427255 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.369 | 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   -11248.522   -11248.522   -11400.054   -11400.054       293.15       293.15    68416.633    68416.633    2365.7449    2365.7449 
    1000   -11092.258   -11092.258   -11245.817   -11245.817    297.07015    297.07015    69672.796    69672.796    102.06656    102.06656 
Loop time of 22.3564 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.865 ns/day, 6.210 hours/ns, 44.730 timesteps/s
37.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.821     | 21.821     | 21.821     |   0.0 | 97.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15868    | 0.15868    | 0.15868    |   0.0 |  0.71
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.33624    | 0.33624    | 0.33624    |   0.0 |  1.50
Other   |            | 0.04014    |            |       |  0.18

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:  536000 ave 536000 max 536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134
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 
    1000   -11092.258   -11092.258   -11245.817   -11245.817    297.07015    297.07015    69672.796    69672.796    102.06656    102.06656 
    2000   -11105.741   -11105.741   -11255.149   -11255.149    289.04051    289.04051    69607.415    69607.415   -19.260154   -19.260154 
Loop time of 28.2463 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.059 ns/day, 7.846 hours/ns, 35.403 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    | 27.56      | 27.56      | 27.56      |   0.0 | 97.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058323   | 0.058323   | 0.058323   |   0.0 |  0.21
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.58712    | 0.58712    | 0.58712    |   0.0 |  2.08
Other   |            | 0.04057    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5858 ave 5858 max 5858 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:  535004 ave 535004 max 535004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535004
Ave neighs/atom = 133.751
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 
    2000   -11105.741   -11105.741   -11255.149   -11255.149    289.04051    289.04051    69607.415    69607.415   -19.260154   -19.260154 
    3000   -11097.517   -11097.517   -11251.926   -11251.926     298.7145     298.7145    69594.471    69594.471    739.53872    739.53872 
Loop time of 27.4612 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.146 ns/day, 7.628 hours/ns, 36.415 timesteps/s
36.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.754     | 26.754     | 26.754     |   0.0 | 97.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20939    | 0.20939    | 0.20939    |   0.0 |  0.76
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.45719    | 0.45719    | 0.45719    |   0.0 |  1.66
Other   |            | 0.0404     |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5862 ave 5862 max 5862 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:  535444 ave 535444 max 535444 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535444
Ave neighs/atom = 133.861
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   -11097.517   -11097.517   -11251.926   -11251.926     298.7145     298.7145    69594.471    69594.471    739.53872    739.53872 
    4000   -11102.266   -11102.266   -11253.087   -11253.087    291.77296    291.77296    69612.177    69612.177    186.70958    186.70958 
Loop time of 26.787 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.225 ns/day, 7.441 hours/ns, 37.332 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    | 26.188     | 26.188     | 26.188     |   0.0 | 97.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13838    | 0.13838    | 0.13838    |   0.0 |  0.52
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.44063    | 0.44063    | 0.44063    |   0.0 |  1.64
Other   |            | 0.02024    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5852 ave 5852 max 5852 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:  535314 ave 535314 max 535314 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535314
Ave neighs/atom = 133.828
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   -11102.266   -11102.266   -11253.087   -11253.087    291.77296    291.77296    69612.177    69612.177    186.70958    186.70958 
    5000   -11104.011   -11104.011   -11255.866   -11255.866    293.77337    293.77337    69569.939    69569.939    558.18735    558.18735 
Loop time of 26.2715 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.289 ns/day, 7.298 hours/ns, 38.064 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    | 25.704     | 25.704     | 25.704     |   0.0 | 97.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11882    | 0.11882    | 0.11882    |   0.0 |  0.45
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.41816    | 0.41816    | 0.41816    |   0.0 |  1.59
Other   |            | 0.03066    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5862 ave 5862 max 5862 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:  535410 ave 535410 max 535410 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535410
Ave neighs/atom = 133.852
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 = 289.019854972466, Press = -281.033227497037
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   -11104.011   -11104.011   -11255.866   -11255.866    293.77337    293.77337    69569.939    69569.939    558.18735    558.18735 
    6000   -11098.542   -11098.542   -11252.759   -11252.759    298.34439    298.34439    69619.952    69619.952    174.42581    174.42581 
Loop time of 27.9972 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.086 ns/day, 7.777 hours/ns, 35.718 timesteps/s
36.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.555     | 27.555     | 27.555     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038466   | 0.038466   | 0.038466   |   0.0 |  0.14
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.38326    | 0.38326    | 0.38326    |   0.0 |  1.37
Other   |            | 0.02036    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5865 ave 5865 max 5865 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:  535476 ave 535476 max 535476 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535476
Ave neighs/atom = 133.869
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 = 292.928154980841, Press = -47.744373544709
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   -11098.542   -11098.542   -11252.759   -11252.759    298.34439    298.34439    69619.952    69619.952    174.42581    174.42581 
    7000   -11103.625   -11103.625   -11255.332   -11255.332    293.48708    293.48708    69596.731    69596.731    242.60127    242.60127 
Loop time of 26.0682 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.314 ns/day, 7.241 hours/ns, 38.361 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    | 25.439     | 25.439     | 25.439     |   0.0 | 97.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11792    | 0.11792    | 0.11792    |   0.0 |  0.45
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.47142    | 0.47142    | 0.47142    |   0.0 |  1.81
Other   |            | 0.04002    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5856 ave 5856 max 5856 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:  535414 ave 535414 max 535414 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535414
Ave neighs/atom = 133.853
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 = 292.948199500255, Press = -20.7200020751166
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   -11103.625   -11103.625   -11255.332   -11255.332    293.48708    293.48708    69596.731    69596.731    242.60127    242.60127 
    8000   -11097.519   -11097.519   -11250.416   -11250.416    295.78919    295.78919    69743.041    69743.041   -1471.0445   -1471.0445 
Loop time of 26.1545 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.303 ns/day, 7.265 hours/ns, 38.234 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    | 25.629     | 25.629     | 25.629     |   0.0 | 97.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095509   | 0.095509   | 0.095509   |   0.0 |  0.37
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.39004    | 0.39004    | 0.39004    |   0.0 |  1.49
Other   |            | 0.0404     |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5846 ave 5846 max 5846 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:  535382 ave 535382 max 535382 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535382
Ave neighs/atom = 133.845
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 = 293.140125482705, Press = -10.9193476759194
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   -11097.519   -11097.519   -11250.416   -11250.416    295.78919    295.78919    69743.041    69743.041   -1471.0445   -1471.0445 
    9000   -11105.818   -11105.818   -11256.281   -11256.281      291.081      291.081    69676.415    69676.415   -1200.9675   -1200.9675 
Loop time of 26.7568 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.229 ns/day, 7.432 hours/ns, 37.374 timesteps/s
37.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.076     | 26.076     | 26.076     |   0.0 | 97.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16804    | 0.16804    | 0.16804    |   0.0 |  0.63
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.46183    | 0.46183    | 0.46183    |   0.0 |  1.73
Other   |            | 0.05046    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5850 ave 5850 max 5850 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:  535078 ave 535078 max 535078 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535078
Ave neighs/atom = 133.769
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 = 292.811568129711, Press = -0.652692803057014
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   -11105.818   -11105.818   -11256.281   -11256.281      291.081      291.081    69676.415    69676.415   -1200.9675   -1200.9675 
   10000   -11099.108   -11099.108   -11252.868   -11252.868    297.46027    297.46027     69600.36     69600.36    400.17074    400.17074 
Loop time of 28.3248 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.050 ns/day, 7.868 hours/ns, 35.305 timesteps/s
35.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.638     | 27.638     | 27.638     |   0.0 | 97.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098088   | 0.098088   | 0.098088   |   0.0 |  0.35
Output  | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 |   0.0 |  0.00
Modify  | 0.52711    | 0.52711    | 0.52711    |   0.0 |  1.86
Other   |            | 0.06147    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5854 ave 5854 max 5854 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:  535254 ave 535254 max 535254 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535254
Ave neighs/atom = 133.814
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 = 292.717253354719, Press = -0.0870876719654771
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   -11099.108   -11099.108   -11252.868   -11252.868    297.46027    297.46027     69600.36     69600.36    400.17074    400.17074 
   11000   -11098.591   -11098.591   -11252.615   -11252.615    297.97115    297.97115     69634.37     69634.37   -39.854366   -39.854366 
Loop time of 27.8826 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.099 ns/day, 7.745 hours/ns, 35.865 timesteps/s
36.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.244     | 27.244     | 27.244     |   0.0 | 97.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10791    | 0.10791    | 0.10791    |   0.0 |  0.39
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.42046    | 0.42046    | 0.42046    |   0.0 |  1.51
Other   |            | 0.1102     |            |       |  0.40

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5873 ave 5873 max 5873 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:  535376 ave 535376 max 535376 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535376
Ave neighs/atom = 133.844
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 = 292.611478552891, Press = -4.55130172101696
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   -11098.591   -11098.591   -11252.615   -11252.615    297.97115    297.97115     69634.37     69634.37   -39.854366   -39.854366 
   12000   -11101.945   -11101.945   -11253.303   -11253.303    292.81244    292.81244    69641.138    69641.138   -321.70776   -321.70776 
Loop time of 27.3067 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.164 ns/day, 7.585 hours/ns, 36.621 timesteps/s
37.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.726     | 26.726     | 26.726     |   0.0 | 97.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078319   | 0.078319   | 0.078319   |   0.0 |  0.29
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.38231    | 0.38231    | 0.38231    |   0.0 |  1.40
Other   |            | 0.1203     |            |       |  0.44

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5865 ave 5865 max 5865 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:  535210 ave 535210 max 535210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535210
Ave neighs/atom = 133.803
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 = 292.937060812705, Press = -1.53016304464685
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   -11101.945   -11101.945   -11253.303   -11253.303    292.81244    292.81244    69641.138    69641.138   -321.70776   -321.70776 
   13000   -11101.328   -11101.328   -11253.809   -11253.809    294.98464    294.98464    69613.367    69613.367     94.97634     94.97634 
Loop time of 25.4331 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.397 ns/day, 7.065 hours/ns, 39.319 timesteps/s
40.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.744     | 24.744     | 24.744     |   0.0 | 97.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058605   | 0.058605   | 0.058605   |   0.0 |  0.23
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.59339    | 0.59339    | 0.59339    |   0.0 |  2.33
Other   |            | 0.03745    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5855 ave 5855 max 5855 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:  535260 ave 535260 max 535260 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535260
Ave neighs/atom = 133.815
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 = 293.09907608749, Press = -1.53700387799206
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   -11101.328   -11101.328   -11253.809   -11253.809    294.98464    294.98464    69613.367    69613.367     94.97634     94.97634 
   14000    -11097.72    -11097.72    -11252.68    -11252.68    299.78111    299.78111    69588.584    69588.584     678.6743     678.6743 
Loop time of 25.9303 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.332 ns/day, 7.203 hours/ns, 38.565 timesteps/s
39.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.285     | 25.285     | 25.285     |   0.0 | 97.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12512    | 0.12512    | 0.12512    |   0.0 |  0.48
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.48008    | 0.48008    | 0.48008    |   0.0 |  1.85
Other   |            | 0.04014    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5853 ave 5853 max 5853 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:  535486 ave 535486 max 535486 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535486
Ave neighs/atom = 133.871
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 = 293.136879697412, Press = -1.83737735888289
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    -11097.72    -11097.72    -11252.68    -11252.68    299.78111    299.78111    69588.584    69588.584     678.6743     678.6743 
   15000   -11102.338   -11102.338   -11254.852   -11254.852    295.04982    295.04982    69533.196    69533.196    1262.2254    1262.2254 
Loop time of 26.7885 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.225 ns/day, 7.441 hours/ns, 37.329 timesteps/s
37.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.227     | 26.227     | 26.227     |   0.0 | 97.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098137   | 0.098137   | 0.098137   |   0.0 |  0.37
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.40312    | 0.40312    | 0.40312    |   0.0 |  1.50
Other   |            | 0.0603     |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5855 ave 5855 max 5855 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:  535286 ave 535286 max 535286 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535286
Ave neighs/atom = 133.821
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 = 293.342073045669, Press = -2.04738874676159
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   -11102.338   -11102.338   -11254.852   -11254.852    295.04982    295.04982    69533.196    69533.196    1262.2254    1262.2254 
   16000   -11099.197   -11099.197   -11252.219   -11252.219     296.0304     296.0304    69634.285    69634.285    14.488858    14.488858 
Loop time of 28.0997 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.075 ns/day, 7.805 hours/ns, 35.588 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    | 27.343     | 27.343     | 27.343     |   0.0 | 97.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17563    | 0.17563    | 0.17563    |   0.0 |  0.63
Output  | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 |   0.0 |  0.00
Modify  | 0.53961    | 0.53961    | 0.53961    |   0.0 |  1.92
Other   |            | 0.04135    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5870 ave 5870 max 5870 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:  535650 ave 535650 max 535650 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535650
Ave neighs/atom = 133.912
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 = 293.29699194256, Press = -4.01924610001133
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   -11099.197   -11099.197   -11252.219   -11252.219     296.0304     296.0304    69634.285    69634.285    14.488858    14.488858 
   17000   -11107.653   -11107.653   -11253.143   -11253.143    281.46102    281.46102    69579.511    69579.511    653.77498    653.77498 
Loop time of 26.1708 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.301 ns/day, 7.270 hours/ns, 38.211 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    | 25.608     | 25.608     | 25.608     |   0.0 | 97.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098147   | 0.098147   | 0.098147   |   0.0 |  0.38
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.40292    | 0.40292    | 0.40292    |   0.0 |  1.54
Other   |            | 0.06133    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5854 ave 5854 max 5854 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:  535296 ave 535296 max 535296 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535296
Ave neighs/atom = 133.824
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 = 293.174925766666, Press = 0.317756545734187
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   -11107.653   -11107.653   -11253.143   -11253.143    281.46102    281.46102    69579.511    69579.511    653.77498    653.77498 
   18000   -11095.966   -11095.966   -11249.854   -11249.854    297.70778    297.70778    69559.613    69559.613    1580.2195    1580.2195 
Loop time of 26.241 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.293 ns/day, 7.289 hours/ns, 38.108 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    | 25.662     | 25.662     | 25.662     |   0.0 | 97.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15796    | 0.15796    | 0.15796    |   0.0 |  0.60
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.38118    | 0.38118    | 0.38118    |   0.0 |  1.45
Other   |            | 0.04025    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5855 ave 5855 max 5855 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:  535526 ave 535526 max 535526 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535526
Ave neighs/atom = 133.881
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 = 293.160636371232, Press = -1.16360172668896
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   -11095.966   -11095.966   -11249.854   -11249.854    297.70778    297.70778    69559.613    69559.613    1580.2195    1580.2195 
   19000   -11102.339   -11102.339   -11253.128   -11253.128    291.71246    291.71246     69612.57     69612.57    214.05674    214.05674 
Loop time of 26.104 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.310 ns/day, 7.251 hours/ns, 38.308 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    | 25.521     | 25.521     | 25.521     |   0.0 | 97.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057678   | 0.057678   | 0.057678   |   0.0 |  0.22
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.46548    | 0.46548    | 0.46548    |   0.0 |  1.78
Other   |            | 0.06029    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5855 ave 5855 max 5855 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:  535476 ave 535476 max 535476 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535476
Ave neighs/atom = 133.869
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 = 293.306305551678, Press = -0.815597992725393
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   -11102.339   -11102.339   -11253.128   -11253.128    291.71246    291.71246     69612.57     69612.57    214.05674    214.05674 
   20000   -11105.287   -11105.287   -11256.409   -11256.409    292.35624    292.35624    69607.796    69607.796   -114.82479   -114.82479 
Loop time of 27.0397 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.195 ns/day, 7.511 hours/ns, 36.983 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    | 26.418     | 26.418     | 26.418     |   0.0 | 97.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09865    | 0.09865    | 0.09865    |   0.0 |  0.36
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.50256    | 0.50256    | 0.50256    |   0.0 |  1.86
Other   |            | 0.02042    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5856 ave 5856 max 5856 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:  535384 ave 535384 max 535384 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535384
Ave neighs/atom = 133.846
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 = 293.264439483177, Press = -2.38786792684769
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   -11105.287   -11105.287   -11256.409   -11256.409    292.35624    292.35624    69607.796    69607.796   -114.82479   -114.82479 
   21000   -11096.904   -11096.904   -11251.092   -11251.092    298.28656    298.28656    69706.886    69706.886   -1004.4882   -1004.4882 
Loop time of 26.3679 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.277 ns/day, 7.324 hours/ns, 37.925 timesteps/s
38.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.926     | 25.926     | 25.926     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058377   | 0.058377   | 0.058377   |   0.0 |  0.22
Output  | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 |   0.0 |  0.00
Modify  | 0.36282    | 0.36282    | 0.36282    |   0.0 |  1.38
Other   |            | 0.02036    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5858 ave 5858 max 5858 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:  535604 ave 535604 max 535604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535604
Ave neighs/atom = 133.901
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 = 293.175848974818, Press = -1.57109024297781
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   -11096.904   -11096.904   -11251.092   -11251.092    298.28656    298.28656    69706.886    69706.886   -1004.4882   -1004.4882 
   22000   -11102.255   -11102.255   -11251.991   -11251.991    289.67376    289.67376    69672.338    69672.338   -625.77066   -625.77066 
Loop time of 26.2366 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.293 ns/day, 7.288 hours/ns, 38.115 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    | 25.565     | 25.565     | 25.565     |   0.0 | 97.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11815    | 0.11815    | 0.11815    |   0.0 |  0.45
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.4933     | 0.4933     | 0.4933     |   0.0 |  1.88
Other   |            | 0.06041    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5872 ave 5872 max 5872 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:  535040 ave 535040 max 535040 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535040
Ave neighs/atom = 133.76
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 = 293.22767153348, Press = -1.06154855616809
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   -11102.255   -11102.255   -11251.991   -11251.991    289.67376    289.67376    69672.338    69672.338   -625.77066   -625.77066 
   23000   -11102.098   -11102.098   -11254.759   -11254.759    295.33214    295.33214    69687.547    69687.547   -1220.6585   -1220.6585 
Loop time of 25.6567 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.368 ns/day, 7.127 hours/ns, 38.976 timesteps/s
39.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.237     | 25.237     | 25.237     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097859   | 0.097859   | 0.097859   |   0.0 |  0.38
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.28172    | 0.28172    | 0.28172    |   0.0 |  1.10
Other   |            | 0.04005    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5850 ave 5850 max 5850 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:  535152 ave 535152 max 535152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535152
Ave neighs/atom = 133.788
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 = 293.237937166912, Press = -1.74724537758642
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   -11102.098   -11102.098   -11254.759   -11254.759    295.33214    295.33214    69687.547    69687.547   -1220.6585   -1220.6585 
   24000   -11103.343   -11103.343   -11252.991   -11252.991    289.50396    289.50396    69660.694    69660.694   -577.06633   -577.06633 
Loop time of 25.0723 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.446 ns/day, 6.965 hours/ns, 39.885 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.381     | 24.381     | 24.381     |   0.0 | 97.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11817    | 0.11817    | 0.11817    |   0.0 |  0.47
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.44293    | 0.44293    | 0.44293    |   0.0 |  1.77
Other   |            | 0.1305     |            |       |  0.52

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5849 ave 5849 max 5849 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:  535242 ave 535242 max 535242 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535242
Ave neighs/atom = 133.81
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 = 293.114929518272, Press = -0.58892441345113
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   -11103.343   -11103.343   -11252.991   -11252.991    289.50396    289.50396    69660.694    69660.694   -577.06633   -577.06633 
   25000   -11097.175   -11097.175   -11250.035   -11250.035    295.71782    295.71782    69722.838    69722.838   -1121.5167   -1121.5167 
Loop time of 25.3677 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.406 ns/day, 7.047 hours/ns, 39.420 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.737     | 24.737     | 24.737     |   0.0 | 97.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1381     | 0.1381     | 0.1381     |   0.0 |  0.54
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.45253    | 0.45253    | 0.45253    |   0.0 |  1.78
Other   |            | 0.04018    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5846 ave 5846 max 5846 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:  535244 ave 535244 max 535244 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535244
Ave neighs/atom = 133.811
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 = 293.179758030571, Press = -2.05585861797753
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   -11097.175   -11097.175   -11250.035   -11250.035    295.71782    295.71782    69722.838    69722.838   -1121.5167   -1121.5167 
   26000   -11103.198   -11103.198   -11250.683   -11250.683    285.31999    285.31999    69669.494    69669.494   -462.30124   -462.30124 
Loop time of 24.8971 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.470 ns/day, 6.916 hours/ns, 40.165 timesteps/s
40.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.3       | 24.3       | 24.3       |   0.0 | 97.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13826    | 0.13826    | 0.13826    |   0.0 |  0.56
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.43884    | 0.43884    | 0.43884    |   0.0 |  1.76
Other   |            | 0.02021    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5856 ave 5856 max 5856 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:  535098 ave 535098 max 535098 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535098
Ave neighs/atom = 133.774
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
69629.3263641564

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0