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

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

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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.92180147767067*${_u_distance}
variable latticeconst_converted equal 3.92180147767067*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.92180147767067
Lattice spacing in x,y,z = 3.9218 3.9218 3.9218
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (39.218 39.218 39.218)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000464916 secs

variable mass_converted equal 195.078*${_u_mass}
variable mass_converted equal 195.078*1

# specify which KIM Model to use
pair_style    kim EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001
pair_coeff    * * Pt
mass          1 ${mass_converted}
mass          1 195.078

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 60319.3728502665    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 60319.3728502665/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 60319.3728502665/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 60319.3728502665/(1*1*${_u_distance})
variable      V0_metal equal 60319.3728502665/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 60319.3728502665*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 60319.3728502665 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.61876
  ghost atom cutoff = 7.61876
  binsize = 3.80938, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.61876
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -23238.727   -23238.727   -23400.598   -23400.598       313.15       313.15    60319.373    60319.373    2866.1962    2866.1962 
    1000   -23056.746   -23056.746   -23225.754   -23225.754    326.95828    326.95828    61193.254    61193.254     926.7575     926.7575 
Loop time of 74.0384 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.167 ns/day, 20.566 hours/ns, 13.506 timesteps/s
40.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.441     | 73.441     | 73.441     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11934    | 0.11934    | 0.11934    |   0.0 |  0.16
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.45678    | 0.45678    | 0.45678    |   0.0 |  0.62
Other   |            | 0.02098    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  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   -23056.746   -23056.746   -23225.754   -23225.754    326.95828    326.95828    61193.254    61193.254     926.7575     926.7575 
    2000   -23077.424   -23077.424   -23238.317   -23238.317    311.25806    311.25806    61155.793    61155.793   -122.95834   -122.95834 
Loop time of 70.8801 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.219 ns/day, 19.689 hours/ns, 14.108 timesteps/s
45.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.381     | 70.381     | 70.381     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059811   | 0.059811   | 0.059811   |   0.0 |  0.08
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.37887    | 0.37887    | 0.37887    |   0.0 |  0.53
Other   |            | 0.0601     |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  533648 ave 533648 max 533648 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533648
Ave neighs/atom = 133.412
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 = 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   -23077.424   -23077.424   -23238.317   -23238.317    311.25806    311.25806    61155.793    61155.793   -122.95834   -122.95834 
    3000   -23064.477   -23064.477   -23230.318   -23230.318    320.83187    320.83187    61186.313    61186.313    420.49274    420.49274 
Loop time of 69.5846 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.242 ns/day, 19.329 hours/ns, 14.371 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    | 69.108     | 69.108     | 69.108     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059888   | 0.059888   | 0.059888   |   0.0 |  0.09
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.37716    | 0.37716    | 0.37716    |   0.0 |  0.54
Other   |            | 0.03976    |            |       |  0.06

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:  534456 ave 534456 max 534456 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534456
Ave neighs/atom = 133.614
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   -23064.477   -23064.477   -23230.318   -23230.318    320.83187    320.83187    61186.313    61186.313    420.49274    420.49274 
    4000   -23078.366   -23078.366    -23236.48    -23236.48    305.88217    305.88217     61172.68     61172.68    -529.6713    -529.6713 
Loop time of 69.3845 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.245 ns/day, 19.273 hours/ns, 14.412 timesteps/s
46.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.878     | 68.878     | 68.878     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11981    | 0.11981    | 0.11981    |   0.0 |  0.17
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.36662    | 0.36662    | 0.36662    |   0.0 |  0.53
Other   |            | 0.02001    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534054 ave 534054 max 534054 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534054
Ave neighs/atom = 133.513
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 = 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   -23078.366   -23078.366    -23236.48    -23236.48    305.88217    305.88217     61172.68     61172.68    -529.6713    -529.6713 
    5000   -23065.208   -23065.208   -23231.534   -23231.534    321.77055    321.77055    61162.403    61162.403    1249.5623    1249.5623 
Loop time of 79.4352 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.088 ns/day, 22.065 hours/ns, 12.589 timesteps/s
40.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.91      | 78.91      | 78.91      |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15911    | 0.15911    | 0.15911    |   0.0 |  0.20
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.3462     | 0.3462     | 0.3462     |   0.0 |  0.44
Other   |            | 0.01965    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534472 ave 534472 max 534472 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534472
Ave neighs/atom = 133.618
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 = 314.190748709933, Press = -373.408881652264
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   -23065.208   -23065.208   -23231.534   -23231.534    321.77055    321.77055    61162.403    61162.403    1249.5623    1249.5623 
    6000    -23074.93    -23074.93   -23232.987   -23232.987    305.77215    305.77215    61171.112    61171.112    167.39171    167.39171 
Loop time of 78.6365 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.099 ns/day, 21.843 hours/ns, 12.717 timesteps/s
40.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.176     | 78.176     | 78.176     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03952    | 0.03952    | 0.03952    |   0.0 |  0.05
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.38109    | 0.38109    | 0.38109    |   0.0 |  0.48
Other   |            | 0.03997    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534100 ave 534100 max 534100 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534100
Ave neighs/atom = 133.525
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 = 313.867746058567, Press = -31.9547995034339
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    -23074.93    -23074.93   -23232.987   -23232.987    305.77215    305.77215    61171.112    61171.112    167.39171    167.39171 
    7000   -23069.168   -23069.168   -23233.545   -23233.545    317.99962    317.99962    61166.101    61166.101      498.971      498.971 
Loop time of 73.5396 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.175 ns/day, 20.428 hours/ns, 13.598 timesteps/s
43.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.111     | 73.111     | 73.111     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059587   | 0.059587   | 0.059587   |   0.0 |  0.08
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.34954    | 0.34954    | 0.34954    |   0.0 |  0.48
Other   |            | 0.01983    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534286 ave 534286 max 534286 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534286
Ave neighs/atom = 133.571
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.138502256456, Press = 11.8252663722351
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   -23069.168   -23069.168   -23233.545   -23233.545    317.99962    317.99962    61166.101    61166.101      498.971      498.971 
    8000     -23071.4     -23071.4   -23234.346   -23234.346    315.23009    315.23009    61185.141    61185.141    -562.4797    -562.4797 
Loop time of 69.2352 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.248 ns/day, 19.232 hours/ns, 14.444 timesteps/s
45.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.746     | 68.746     | 68.746     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079603   | 0.079603   | 0.079603   |   0.0 |  0.11
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.36953    | 0.36953    | 0.36953    |   0.0 |  0.53
Other   |            | 0.03988    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5844 ave 5844 max 5844 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534234 ave 534234 max 534234 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534234
Ave neighs/atom = 133.559
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 = 313.320850447565, Press = -10.4438938880755
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     -23071.4     -23071.4   -23234.346   -23234.346    315.23009    315.23009    61185.141    61185.141    -562.4797    -562.4797 
    9000   -23071.002   -23071.002   -23234.739   -23234.739    316.75969    316.75969    61218.412    61218.412   -2051.4201   -2051.4201 
Loop time of 71.902 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.202 ns/day, 19.973 hours/ns, 13.908 timesteps/s
43.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.384     | 71.384     | 71.384     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099312   | 0.099312   | 0.099312   |   0.0 |  0.14
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.35845    | 0.35845    | 0.35845    |   0.0 |  0.50
Other   |            | 0.05978    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5844 ave 5844 max 5844 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534200 ave 534200 max 534200 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534200
Ave neighs/atom = 133.55
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 = 313.186970019774, Press = 0.458076713287315
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   -23071.002   -23071.002   -23234.739   -23234.739    316.75969    316.75969    61218.412    61218.412   -2051.4201   -2051.4201 
   10000   -23074.351   -23074.351   -23235.326   -23235.326    311.41657    311.41657    61253.407    61253.407   -3900.4562   -3900.4562 
Loop time of 64.0943 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.348 ns/day, 17.804 hours/ns, 15.602 timesteps/s
49.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.676     | 63.676     | 63.676     |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059274   | 0.059274   | 0.059274   |   0.0 |  0.09
Output  | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 |   0.0 |  0.00
Modify  | 0.31898    | 0.31898    | 0.31898    |   0.0 |  0.50
Other   |            | 0.0396     |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5843 ave 5843 max 5843 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534120 ave 534120 max 534120 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534120
Ave neighs/atom = 133.53
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.138591686932, Press = 4.78926956680979
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   -23074.351   -23074.351   -23235.326   -23235.326    311.41657    311.41657    61253.407    61253.407   -3900.4562   -3900.4562 
   11000   -23070.738   -23070.738   -23233.666   -23233.666     315.1964     315.1964    61177.959    61177.959    17.301438    17.301438 
Loop time of 64.7482 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.334 ns/day, 17.986 hours/ns, 15.444 timesteps/s
48.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.33      | 64.33      | 64.33      |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13954    | 0.13954    | 0.13954    |   0.0 |  0.22
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.2389     | 0.2389     | 0.2389     |   0.0 |  0.37
Other   |            | 0.03974    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5843 ave 5843 max 5843 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534206 ave 534206 max 534206 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534206
Ave neighs/atom = 133.552
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 = 312.941546713104, Press = 5.46930810296703
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   -23070.738   -23070.738   -23233.666   -23233.666     315.1964     315.1964    61177.959    61177.959    17.301438    17.301438 
   12000   -23074.421   -23074.421    -23233.56    -23233.56    307.86361    307.86361    61131.208    61131.208    1859.2993    1859.2993 
Loop time of 71.8194 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.203 ns/day, 19.950 hours/ns, 13.924 timesteps/s
43.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.391     | 71.391     | 71.391     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079055   | 0.079055   | 0.079055   |   0.0 |  0.11
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.32937    | 0.32937    | 0.32937    |   0.0 |  0.46
Other   |            | 0.01958    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5843 ave 5843 max 5843 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534218 ave 534218 max 534218 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534218
Ave neighs/atom = 133.554
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 = 312.957686988623, Press = -3.64783632471147
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   -23074.421   -23074.421    -23233.56    -23233.56    307.86361    307.86361    61131.208    61131.208    1859.2993    1859.2993 
   13000   -23070.354   -23070.354   -23234.245   -23234.245    317.05822    317.05822    61147.453    61147.453    1089.6963    1089.6963 
Loop time of 73.3014 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.179 ns/day, 20.362 hours/ns, 13.642 timesteps/s
42.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.743     | 72.743     | 72.743     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098996   | 0.098996   | 0.098996   |   0.0 |  0.14
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.39979    | 0.39979    | 0.39979    |   0.0 |  0.55
Other   |            | 0.05971    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534268 ave 534268 max 534268 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534268
Ave neighs/atom = 133.567
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 = 312.987121718468, Press = -8.71146895690798
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   -23070.354   -23070.354   -23234.245   -23234.245    317.05822    317.05822    61147.453    61147.453    1089.6963    1089.6963 
   14000   -23067.196   -23067.196   -23228.901   -23228.901    312.83085    312.83085    61216.276    61216.276   -708.69881   -708.69881 
Loop time of 71.0884 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.215 ns/day, 19.747 hours/ns, 14.067 timesteps/s
44.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.59      | 70.59      | 70.59      |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059087   | 0.059087   | 0.059087   |   0.0 |  0.08
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.4001     | 0.4001     | 0.4001     |   0.0 |  0.56
Other   |            | 0.03962    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5842 ave 5842 max 5842 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534338 ave 534338 max 534338 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534338
Ave neighs/atom = 133.584
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 = 313.064369399883, Press = -5.62372389040154
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   -23067.196   -23067.196   -23228.901   -23228.901    312.83085    312.83085    61216.276    61216.276   -708.69881   -708.69881 
   15000   -23071.533   -23071.533   -23233.832   -23233.832    313.97852    313.97852    61191.834    61191.834   -631.56195   -631.56195 
Loop time of 70.1353 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.232 ns/day, 19.482 hours/ns, 14.258 timesteps/s
44.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.617     | 69.617     | 69.617     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14073    | 0.14073    | 0.14073    |   0.0 |  0.20
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.28795    | 0.28795    | 0.28795    |   0.0 |  0.41
Other   |            | 0.08997    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5843 ave 5843 max 5843 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  533950 ave 533950 max 533950 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533950
Ave neighs/atom = 133.488
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 = 312.965057784208, Press = -2.38927019185913
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   -23071.533   -23071.533   -23233.832   -23233.832    313.97852    313.97852    61191.834    61191.834   -631.56195   -631.56195 
   16000   -23075.849   -23075.849   -23235.423   -23235.423    308.70677    308.70677    61170.513    61170.513   -96.470572   -96.470572 
Loop time of 67.2122 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.285 ns/day, 18.670 hours/ns, 14.878 timesteps/s
46.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.811     | 66.811     | 66.811     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10151    | 0.10151    | 0.10151    |   0.0 |  0.15
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.27965    | 0.27965    | 0.27965    |   0.0 |  0.42
Other   |            | 0.01965    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534230 ave 534230 max 534230 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534230
Ave neighs/atom = 133.558
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 = 313.039592051914, Press = -1.0105511896787
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   -23075.849   -23075.849   -23235.423   -23235.423    308.70677    308.70677    61170.513    61170.513   -96.470572   -96.470572 
   17000   -23070.732   -23070.732   -23232.718   -23232.718    313.37289    313.37289    61180.683    61180.683    72.825975    72.825975 
Loop time of 68.3158 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.265 ns/day, 18.977 hours/ns, 14.638 timesteps/s
45.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.958     | 67.958     | 67.958     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058838   | 0.058838   | 0.058838   |   0.0 |  0.09
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.25933    | 0.25933    | 0.25933    |   0.0 |  0.38
Other   |            | 0.03955    |            |       |  0.06

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:  534294 ave 534294 max 534294 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534294
Ave neighs/atom = 133.573
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 = 313.063419207977, Press = -0.410610998873795
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   -23070.732   -23070.732   -23232.718   -23232.718    313.37289    313.37289    61180.683    61180.683    72.825975    72.825975 
   18000    -23076.13    -23076.13   -23236.675   -23236.675    310.58357    310.58357    61220.455    61220.455   -2526.6762   -2526.6762 
Loop time of 65.3433 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.322 ns/day, 18.151 hours/ns, 15.304 timesteps/s
47.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.832     | 64.832     | 64.832     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15274    | 0.15274    | 0.15274    |   0.0 |  0.23
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.3394     | 0.3394     | 0.3394     |   0.0 |  0.52
Other   |            | 0.01955    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534198 ave 534198 max 534198 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534198
Ave neighs/atom = 133.549
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 = 312.933787222015, Press = -4.63689806549033
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    -23076.13    -23076.13   -23236.675   -23236.675    310.58357    310.58357    61220.455    61220.455   -2526.6762   -2526.6762 
   19000   -23070.356   -23070.356   -23233.165   -23233.165    314.96556    314.96556    61214.251    61214.251   -1486.0788   -1486.0788 
Loop time of 63.2195 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.367 ns/day, 17.561 hours/ns, 15.818 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    | 62.842     | 62.842     | 62.842     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11889    | 0.11889    | 0.11889    |   0.0 |  0.19
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.2192     | 0.2192     | 0.2192     |   0.0 |  0.35
Other   |            | 0.03951    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5845 ave 5845 max 5845 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:  534100 ave 534100 max 534100 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534100
Ave neighs/atom = 133.525
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 = 312.90134264132, Press = -1.68172402125677
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   -23070.356   -23070.356   -23233.165   -23233.165    314.96556    314.96556    61214.251    61214.251   -1486.0788   -1486.0788 
   20000   -23073.535   -23073.535    -23232.05    -23232.05    306.65941    306.65941    61185.677    61185.677   -100.89133   -100.89133 
Loop time of 62.5669 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.381 ns/day, 17.380 hours/ns, 15.983 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    | 62.039     | 62.039     | 62.039     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12931    | 0.12931    | 0.12931    |   0.0 |  0.21
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.37903    | 0.37903    | 0.37903    |   0.0 |  0.61
Other   |            | 0.01971    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5842 ave 5842 max 5842 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534068 ave 534068 max 534068 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534068
Ave neighs/atom = 133.517
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 = 312.83444670707, Press = 0.797488694664864
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   -23073.535   -23073.535    -23232.05    -23232.05    306.65941    306.65941    61185.677    61185.677   -100.89133   -100.89133 
   21000   -23067.419   -23067.419   -23233.618   -23233.618    321.52271    321.52271    61165.295    61165.295    674.69619    674.69619 
Loop time of 62.6317 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.379 ns/day, 17.398 hours/ns, 15.966 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    | 62.135     | 62.135     | 62.135     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058684   | 0.058684   | 0.058684   |   0.0 |  0.09
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.39878    | 0.39878    | 0.39878    |   0.0 |  0.64
Other   |            | 0.0395     |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5845 ave 5845 max 5845 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:  534218 ave 534218 max 534218 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534218
Ave neighs/atom = 133.554
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 = 312.876111275519, Press = -0.837210686848733
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   -23067.419   -23067.419   -23233.618   -23233.618    321.52271    321.52271    61165.295    61165.295    674.69619    674.69619 
   22000   -23072.725   -23072.725   -23234.809   -23234.809    313.56348    313.56348    61223.113    61223.113   -2335.6965   -2335.6965 
Loop time of 68.4601 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.262 ns/day, 19.017 hours/ns, 14.607 timesteps/s
46.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.94      | 67.94      | 67.94      |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13945    | 0.13945    | 0.13945    |   0.0 |  0.20
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.3608     | 0.3608     | 0.3608     |   0.0 |  0.53
Other   |            | 0.0195     |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534194 ave 534194 max 534194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534194
Ave neighs/atom = 133.548
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 = 312.966099217902, Press = -1.57678146772229
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   -23072.725   -23072.725   -23234.809   -23234.809    313.56348    313.56348    61223.113    61223.113   -2335.6965   -2335.6965 
   23000   -23072.695   -23072.695   -23236.097   -23236.097    316.11253    316.11253    61233.326    61233.326   -3012.5102   -3012.5102 
Loop time of 71.9544 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.201 ns/day, 19.987 hours/ns, 13.898 timesteps/s
43.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.614     | 71.614     | 71.614     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08902    | 0.08902    | 0.08902    |   0.0 |  0.12
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.23137    | 0.23137    | 0.23137    |   0.0 |  0.32
Other   |            | 0.01964    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534066 ave 534066 max 534066 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534066
Ave neighs/atom = 133.517
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 = 312.987870722768, Press = -0.82637955511229
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   -23072.695   -23072.695   -23236.097   -23236.097    316.11253    316.11253    61233.326    61233.326   -3012.5102   -3012.5102 
   24000   -23073.892   -23073.892   -23235.376   -23235.376    312.40105    312.40105    61224.254    61224.254   -2510.5128   -2510.5128 
Loop time of 72.0365 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.199 ns/day, 20.010 hours/ns, 13.882 timesteps/s
43.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.557     | 71.557     | 71.557     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099702   | 0.099702   | 0.099702   |   0.0 |  0.14
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.3401     | 0.3401     | 0.3401     |   0.0 |  0.47
Other   |            | 0.03972    |            |       |  0.06

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:  534128 ave 534128 max 534128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534128
Ave neighs/atom = 133.532
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
61176.8427812622

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0