# 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 4.05616620182991*${_u_distance}
variable latticeconst_converted equal 4.05616620182991*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.05616620182991
Lattice spacing in x,y,z = 4.05617 4.05617 4.05617
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.5617 40.5617 40.5617)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000481844 secs

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

# specify which KIM Model to use
pair_style    kim EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001
pair_coeff    * * Au
mass          1 ${mass_converted}
mass          1 196.96655

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 66734.0105788438    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66734.0105788438/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66734.0105788438/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66734.0105788438/(1*1*${_u_distance})
variable      V0_metal equal 66734.0105788438/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66734.0105788438*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66734.0105788438 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 = 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   -15049.007   -15049.007    -15200.54    -15200.54       293.15       293.15    66734.011    66734.011    2425.4401    2425.4401 
    1000   -14875.303   -14875.303   -15031.391   -15031.391    301.96368    301.96368    68114.846    68114.846   -548.94498   -548.94498 
Loop time of 59.3742 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.455 ns/day, 16.493 hours/ns, 16.842 timesteps/s
44.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.918     | 58.918     | 58.918     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079408   | 0.079408   | 0.079408   |   0.0 |  0.13
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.31685    | 0.31685    | 0.31685    |   0.0 |  0.53
Other   |            | 0.06001    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  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   -14875.303   -14875.303   -15031.391   -15031.391    301.96368    301.96368    68114.846    68114.846   -548.94498   -548.94498 
    2000   -14891.306   -14891.306   -15044.347   -15044.347    296.06806    296.06806    68011.014    68011.014   -385.22336   -385.22336 
Loop time of 56.2209 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.537 ns/day, 15.617 hours/ns, 17.787 timesteps/s
49.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.855     | 55.855     | 55.855     |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09889    | 0.09889    | 0.09889    |   0.0 |  0.18
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.24713    | 0.24713    | 0.24713    |   0.0 |  0.44
Other   |            | 0.0196     |            |       |  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:  427136 ave 427136 max 427136 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 427136
Ave neighs/atom = 106.784
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   -14891.306   -14891.306   -15044.347   -15044.347    296.06806    296.06806    68011.014    68011.014   -385.22336   -385.22336 
    3000    -14894.38    -14894.38   -15044.311   -15044.311    290.05285    290.05285    68028.143    68028.143   -842.97185   -842.97185 
Loop time of 59.2314 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.459 ns/day, 16.453 hours/ns, 16.883 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    | 58.747     | 58.747     | 58.747     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11889    | 0.11889    | 0.11889    |   0.0 |  0.20
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.32601    | 0.32601    | 0.32601    |   0.0 |  0.55
Other   |            | 0.03973    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  428526 ave 428526 max 428526 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428526
Ave neighs/atom = 107.132
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    -14894.38    -14894.38   -15044.311   -15044.311    290.05285    290.05285    68028.143    68028.143   -842.97185   -842.97185 
    4000   -14889.998   -14889.998   -15043.869   -15043.869    297.67423    297.67423    67971.618    67971.618     687.2382     687.2382 
Loop time of 54.9028 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.574 ns/day, 15.251 hours/ns, 18.214 timesteps/s
50.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.491     | 54.491     | 54.491     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058834   | 0.058834   | 0.058834   |   0.0 |  0.11
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.33304    | 0.33304    | 0.33304    |   0.0 |  0.61
Other   |            | 0.01975    |            |       |  0.04

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:  428072 ave 428072 max 428072 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428072
Ave neighs/atom = 107.018
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   -14889.998   -14889.998   -15043.869   -15043.869    297.67423    297.67423    67971.618    67971.618     687.2382     687.2382 
    5000   -14891.147   -14891.147   -15043.052   -15043.052    293.87045    293.87045      68042.9      68042.9     -876.368     -876.368 
Loop time of 48.1431 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.795 ns/day, 13.373 hours/ns, 20.771 timesteps/s
56.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.88      | 47.88      | 47.88      |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058339   | 0.058339   | 0.058339   |   0.0 |  0.12
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.18549    | 0.18549    | 0.18549    |   0.0 |  0.39
Other   |            | 0.01957    |            |       |  0.04

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:  429558 ave 429558 max 429558 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 429558
Ave neighs/atom = 107.389
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 = 292.933924458257, Press = 171.85533088657
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   -14891.147   -14891.147   -15043.052   -15043.052    293.87045    293.87045      68042.9      68042.9     -876.368     -876.368 
    6000   -14894.984   -14894.984   -15044.727   -15044.727     289.6867     289.6867    68009.613    68009.613   -363.93894   -363.93894 
Loop time of 46.3386 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.865 ns/day, 12.872 hours/ns, 21.580 timesteps/s
59.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.98      | 45.98      | 45.98      |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078624   | 0.078624   | 0.078624   |   0.0 |  0.17
Output  | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 |   0.0 |  0.00
Modify  | 0.2598     | 0.2598     | 0.2598     |   0.0 |  0.56
Other   |            | 0.01966    |            |       |  0.04

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:  427718 ave 427718 max 427718 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 427718
Ave neighs/atom = 106.93
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 = 292.785030754236, Press = 29.8831728124279
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   -14894.984   -14894.984   -15044.727   -15044.727     289.6867     289.6867    68009.613    68009.613   -363.93894   -363.93894 
    7000   -14890.185   -14890.185   -15040.844   -15040.844    291.46115    291.46115    67954.059    67954.059    1620.7383    1620.7383 
Loop time of 45.6209 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.894 ns/day, 12.672 hours/ns, 21.920 timesteps/s
60.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.254     | 45.254     | 45.254     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05811    | 0.05811    | 0.05811    |   0.0 |  0.13
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.26905    | 0.26905    | 0.26905    |   0.0 |  0.59
Other   |            | 0.03958    |            |       |  0.09

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:  428238 ave 428238 max 428238 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428238
Ave neighs/atom = 107.059
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 = 293.05251744153, Press = 14.4144214084176
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   -14890.185   -14890.185   -15040.844   -15040.844    291.46115    291.46115    67954.059    67954.059    1620.7383    1620.7383 
    8000   -14895.907   -14895.907   -15043.754   -15043.754     286.0201     286.0201    68018.437    68018.437   -592.64554   -592.64554 
Loop time of 54.4519 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.587 ns/day, 15.126 hours/ns, 18.365 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    | 53.933     | 53.933     | 53.933     |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098301   | 0.098301   | 0.098301   |   0.0 |  0.18
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.40081    | 0.40081    | 0.40081    |   0.0 |  0.74
Other   |            | 0.01945    |            |       |  0.04

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:  429982 ave 429982 max 429982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 429982
Ave neighs/atom = 107.496
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.085876204466, Press = 8.82842921127551
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   -14895.907   -14895.907   -15043.754   -15043.754     286.0201     286.0201    68018.437    68018.437   -592.64554   -592.64554 
    9000   -14889.008   -14889.008   -15041.776   -15041.776    295.53876    295.53876    67933.607    67933.607    1991.2142    1991.2142 
Loop time of 54.5611 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.584 ns/day, 15.156 hours/ns, 18.328 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    | 54.305     | 54.305     | 54.305     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038427   | 0.038427   | 0.038427   |   0.0 |  0.07
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.17856    | 0.17856    | 0.17856    |   0.0 |  0.33
Other   |            | 0.03944    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  428478 ave 428478 max 428478 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428478
Ave neighs/atom = 107.12
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 = 292.917229298421, Press = 5.49482494538977
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   -14889.008   -14889.008   -15041.776   -15041.776    295.53876    295.53876    67933.607    67933.607    1991.2142    1991.2142 
   10000   -14892.827   -14892.827   -15043.055   -15043.055    290.62589    290.62589     68037.56     68037.56    -810.0645    -810.0645 
Loop time of 54.3144 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.591 ns/day, 15.087 hours/ns, 18.411 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    | 53.859     | 53.859     | 53.859     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13829    | 0.13829    | 0.13829    |   0.0 |  0.25
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.29758    | 0.29758    | 0.29758    |   0.0 |  0.55
Other   |            | 0.01925    |            |       |  0.04

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:  430244 ave 430244 max 430244 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 430244
Ave neighs/atom = 107.561
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 = 292.909773423824, Press = 1.20324648814153
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   -14892.827   -14892.827   -15043.055   -15043.055    290.62589    290.62589     68037.56     68037.56    -810.0645    -810.0645 
   11000   -14889.054   -14889.054   -15041.579   -15041.579    295.06835    295.06835     68035.47     68035.47   -445.75188   -445.75188 
Loop time of 54.3393 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.590 ns/day, 15.094 hours/ns, 18.403 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    | 53.804     | 53.804     | 53.804     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11774    | 0.11774    | 0.11774    |   0.0 |  0.22
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.39794    | 0.39794    | 0.39794    |   0.0 |  0.73
Other   |            | 0.01943    |            |       |  0.04

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:  428300 ave 428300 max 428300 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428300
Ave neighs/atom = 107.075
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 = 293.04028009921, Press = 10.4801642302381
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   -14889.054   -14889.054   -15041.579   -15041.579    295.06835    295.06835     68035.47     68035.47   -445.75188   -445.75188 
   12000   -14888.415   -14888.415   -15039.944   -15039.944    293.14304    293.14304    67992.625    67992.625    922.64992    922.64992 
Loop time of 54.1972 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.594 ns/day, 15.055 hours/ns, 18.451 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    | 53.832     | 53.832     | 53.832     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058375   | 0.058375   | 0.058375   |   0.0 |  0.11
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.27721    | 0.27721    | 0.27721    |   0.0 |  0.51
Other   |            | 0.02932    |            |       |  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:  428140 ave 428140 max 428140 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428140
Ave neighs/atom = 107.035
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 = 293.381251517089, Press = -1.95849773374415
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   -14888.415   -14888.415   -15039.944   -15039.944    293.14304    293.14304    67992.625    67992.625    922.64992    922.64992 
   13000   -14890.517   -14890.517   -15044.069   -15044.069    297.05682    297.05682    68035.235    68035.235      -948.72      -948.72 
Loop time of 54.364 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.589 ns/day, 15.101 hours/ns, 18.395 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    | 53.828     | 53.828     | 53.828     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11845    | 0.11845    | 0.11845    |   0.0 |  0.22
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.35825    | 0.35825    | 0.35825    |   0.0 |  0.66
Other   |            | 0.05944    |            |       |  0.11

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:  428928 ave 428928 max 428928 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428928
Ave neighs/atom = 107.232
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 = 293.27150592762, Press = 1.97870010525733
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   -14890.517   -14890.517   -15044.069   -15044.069    297.05682    297.05682    68035.235    68035.235      -948.72      -948.72 
   14000   -14889.222   -14889.222   -15042.088   -15042.088    295.72954    295.72954    67935.809    67935.809    1792.9282    1792.9282 
Loop time of 53.0549 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.629 ns/day, 14.737 hours/ns, 18.848 timesteps/s
50.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.56      | 52.56      | 52.56      |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11817    | 0.11817    | 0.11817    |   0.0 |  0.22
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.33729    | 0.33729    | 0.33729    |   0.0 |  0.64
Other   |            | 0.03922    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  428328 ave 428328 max 428328 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428328
Ave neighs/atom = 107.082
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 = 293.337659508109, Press = 4.12229965988618
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   -14889.222   -14889.222   -15042.088   -15042.088    295.72954    295.72954    67935.809    67935.809    1792.9282    1792.9282 
   15000   -14896.044   -14896.044   -15044.899   -15044.899    287.96974    287.96974    68004.421    68004.421   -386.21648   -386.21648 
Loop time of 45.5619 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.896 ns/day, 12.656 hours/ns, 21.948 timesteps/s
59.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.235     | 45.235     | 45.235     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038171   | 0.038171   | 0.038171   |   0.0 |  0.08
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.24912    | 0.24912    | 0.24912    |   0.0 |  0.55
Other   |            | 0.03936    |            |       |  0.09

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:  430322 ave 430322 max 430322 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 430322
Ave neighs/atom = 107.581
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 = 293.314523635107, Press = 3.36418631582556
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   -14896.044   -14896.044   -15044.899   -15044.899    287.96974    287.96974    68004.421    68004.421   -386.21648   -386.21648 
   16000   -14887.163   -14887.163       -15039       -15039    293.73942    293.73942    68008.781    68008.781    754.84963    754.84963 
Loop time of 50.1283 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.724 ns/day, 13.925 hours/ns, 19.949 timesteps/s
54.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.638     | 49.638     | 49.638     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03809    | 0.03809    | 0.03809    |   0.0 |  0.08
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.43267    | 0.43267    | 0.43267    |   0.0 |  0.86
Other   |            | 0.01942    |            |       |  0.04

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:  428864 ave 428864 max 428864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428864
Ave neighs/atom = 107.216
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 = 293.207182787039, Press = 0.289211790076798
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   -14887.163   -14887.163       -15039       -15039    293.73942    293.73942    68008.781    68008.781    754.84963    754.84963 
   17000   -14893.218   -14893.218   -15043.014   -15043.014     289.7908     289.7908    68068.648    68068.648   -1700.7061   -1700.7061 
Loop time of 48.0955 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.796 ns/day, 13.360 hours/ns, 20.792 timesteps/s
56.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.779     | 47.779     | 47.779     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058293   | 0.058293   | 0.058293   |   0.0 |  0.12
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.21858    | 0.21858    | 0.21858    |   0.0 |  0.45
Other   |            | 0.0395     |            |       |  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:  428810 ave 428810 max 428810 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428810
Ave neighs/atom = 107.203
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 = 293.256753330805, Press = 3.47410365818063
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   -14893.218   -14893.218   -15043.014   -15043.014     289.7908     289.7908    68068.648    68068.648   -1700.7061   -1700.7061 
   18000   -14887.267   -14887.267   -15039.572   -15039.572    294.64253    294.64253    68013.245    68013.245    475.35983    475.35983 
Loop time of 49.1542 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.758 ns/day, 13.654 hours/ns, 20.344 timesteps/s
55.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.838     | 48.838     | 48.838     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058644   | 0.058644   | 0.058644   |   0.0 |  0.12
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.19776    | 0.19776    | 0.19776    |   0.0 |  0.40
Other   |            | 0.05929    |            |       |  0.12

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:  427200 ave 427200 max 427200 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 427200
Ave neighs/atom = 106.8
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 = 293.28018395981, Press = 0.766038020069049
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   -14887.267   -14887.267   -15039.572   -15039.572    294.64253    294.64253    68013.245    68013.245    475.35983    475.35983 
   19000   -14888.427   -14888.427   -15043.069   -15043.069    299.16522    299.16522    68002.314    68002.314     150.8412     150.8412 
Loop time of 49.8922 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.732 ns/day, 13.859 hours/ns, 20.043 timesteps/s
54.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.536     | 49.536     | 49.536     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057758   | 0.057758   | 0.057758   |   0.0 |  0.12
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.2793     | 0.2793     | 0.2793     |   0.0 |  0.56
Other   |            | 0.01905    |            |       |  0.04

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:  428678 ave 428678 max 428678 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428678
Ave neighs/atom = 107.169
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 = 293.311731896698, Press = 0.52755541609032
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   -14888.427   -14888.427   -15043.069   -15043.069    299.16522    299.16522    68002.314    68002.314     150.8412     150.8412 
   20000   -14892.532   -14892.532   -15043.026   -15043.026    291.14123    291.14123     67976.55     67976.55    633.09758    633.09758 
Loop time of 49.4332 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.748 ns/day, 13.731 hours/ns, 20.229 timesteps/s
55.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.058     | 49.058     | 49.058     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038068   | 0.038068   | 0.038068   |   0.0 |  0.08
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.27735    | 0.27735    | 0.27735    |   0.0 |  0.56
Other   |            | 0.05939    |            |       |  0.12

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:  429142 ave 429142 max 429142 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 429142
Ave neighs/atom = 107.285
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 = 293.263578425191, Press = 1.23227250355684
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   -14892.532   -14892.532   -15043.026   -15043.026    291.14123    291.14123     67976.55     67976.55    633.09758    633.09758 
   21000   -14885.414   -14885.414   -15040.265   -15040.265    299.57041    299.57041    68077.145    68077.145   -1149.6788   -1149.6788 
Loop time of 50.1579 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.723 ns/day, 13.933 hours/ns, 19.937 timesteps/s
53.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.78      | 49.78      | 49.78      |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05805    | 0.05805    | 0.05805    |   0.0 |  0.12
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.28021    | 0.28021    | 0.28021    |   0.0 |  0.56
Other   |            | 0.03919    |            |       |  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:  429390 ave 429390 max 429390 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 429390
Ave neighs/atom = 107.347
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 = 293.304998680504, Press = 3.29672761982287
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   -14885.414   -14885.414   -15040.265   -15040.265    299.57041    299.57041    68077.145    68077.145   -1149.6788   -1149.6788 
   22000   -14893.137   -14893.137   -15042.494   -15042.494    288.94216    288.94216    67981.138    67981.138     773.0132     773.0132 
Loop time of 45.6721 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.892 ns/day, 12.687 hours/ns, 21.895 timesteps/s
59.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.362     | 45.362     | 45.362     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058259   | 0.058259   | 0.058259   |   0.0 |  0.13
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.23209    | 0.23209    | 0.23209    |   0.0 |  0.51
Other   |            | 0.01946    |            |       |  0.04

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:  427500 ave 427500 max 427500 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 427500
Ave neighs/atom = 106.875
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.360307536085, Press = 1.456799921972
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   -14893.137   -14893.137   -15042.494   -15042.494    288.94216    288.94216    67981.138    67981.138     773.0132     773.0132 
   23000   -14889.433   -14889.433   -15044.428   -15044.428     299.8487     299.8487    68075.985    68075.985    -1896.228    -1896.228 
Loop time of 47.9409 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.802 ns/day, 13.317 hours/ns, 20.859 timesteps/s
56.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.647     | 47.647     | 47.647     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037839   | 0.037839   | 0.037839   |   0.0 |  0.08
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.23691    | 0.23691    | 0.23691    |   0.0 |  0.49
Other   |            | 0.01918    |            |       |  0.04

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:  429324 ave 429324 max 429324 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 429324
Ave neighs/atom = 107.331
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 = 293.32875137977, Press = 1.70005604240343
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   -14889.433   -14889.433   -15044.428   -15044.428     299.8487     299.8487    68075.985    68075.985    -1896.228    -1896.228 
   24000   -14894.029   -14894.029   -15041.682   -15041.682    285.64481    285.64481    68011.682    68011.682    58.771846    58.771846 
Loop time of 46.2259 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.869 ns/day, 12.841 hours/ns, 21.633 timesteps/s
58.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.96      | 45.96      | 45.96      |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038282   | 0.038282   | 0.038282   |   0.0 |  0.08
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.20838    | 0.20838    | 0.20838    |   0.0 |  0.45
Other   |            | 0.01946    |            |       |  0.04

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:  427286 ave 427286 max 427286 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 427286
Ave neighs/atom = 106.822
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 = 293.319044156365, Press = 2.18036274272759
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   -14894.029   -14894.029   -15041.682   -15041.682    285.64481    285.64481    68011.682    68011.682    58.771846    58.771846 
   25000    -14892.05    -14892.05   -15040.985   -15040.985    288.12436    288.12436    68017.529    68017.529    183.76522    183.76522 
Loop time of 48.959 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.765 ns/day, 13.600 hours/ns, 20.425 timesteps/s
55.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.559     | 48.559     | 48.559     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078531   | 0.078531   | 0.078531   |   0.0 |  0.16
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.23208    | 0.23208    | 0.23208    |   0.0 |  0.47
Other   |            | 0.08951    |            |       |  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:  428662 ave 428662 max 428662 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428662
Ave neighs/atom = 107.165
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 = 293.286072878053, Press = 2.29447583628974
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    -14892.05    -14892.05   -15040.985   -15040.985    288.12436    288.12436    68017.529    68017.529    183.76522    183.76522 
   26000    -14890.14    -14890.14    -15041.78    -15041.78    293.35665    293.35665    67995.599    67995.599    471.34044    471.34044 
Loop time of 48.9521 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.765 ns/day, 13.598 hours/ns, 20.428 timesteps/s
55.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.586     | 48.586     | 48.586     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038213   | 0.038213   | 0.038213   |   0.0 |  0.08
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.30827    | 0.30827    | 0.30827    |   0.0 |  0.63
Other   |            | 0.01946    |            |       |  0.04

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:  428456 ave 428456 max 428456 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428456
Ave neighs/atom = 107.114
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 = 293.302653009959, Press = 0.385247434641664
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000    -14890.14    -14890.14    -15041.78    -15041.78    293.35665    293.35665    67995.599    67995.599    471.34044    471.34044 
   27000   -14893.543   -14893.543   -15044.266   -15044.266    291.58564    291.58564     67991.86     67991.86    165.46343    165.46343 
Loop time of 40.3033 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.144 ns/day, 11.195 hours/ns, 24.812 timesteps/s
68.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.915     | 39.915     | 39.915     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082627   | 0.082627   | 0.082627   |   0.0 |  0.21
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.28574    | 0.28574    | 0.28574    |   0.0 |  0.71
Other   |            | 0.01966    |            |       |  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:  428772 ave 428772 max 428772 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428772
Ave neighs/atom = 107.193
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 = 293.259705755999, Press = 1.54325004068301
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -14893.543   -14893.543   -15044.266   -15044.266    291.58564    291.58564     67991.86     67991.86    165.46343    165.46343 
   28000   -14891.835   -14891.835   -15043.114   -15043.114    292.66066    292.66066     68050.42     68050.42   -1128.5475   -1128.5475 
Loop time of 42.9296 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.013 ns/day, 11.925 hours/ns, 23.294 timesteps/s
63.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.614     | 42.614     | 42.614     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038407   | 0.038407   | 0.038407   |   0.0 |  0.09
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.25755    | 0.25755    | 0.25755    |   0.0 |  0.60
Other   |            | 0.01933    |            |       |  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:  429462 ave 429462 max 429462 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 429462
Ave neighs/atom = 107.365
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 = 293.294535548243, Press = 0.400492355955175
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -14891.835   -14891.835   -15043.114   -15043.114    292.66066    292.66066     68050.42     68050.42   -1128.5475   -1128.5475 
   29000   -14893.749   -14893.749   -15043.477   -15043.477    289.65811    289.65811    67998.371    67998.371    90.541601    90.541601 
Loop time of 38.465 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.246 ns/day, 10.685 hours/ns, 25.998 timesteps/s
71.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.169     | 38.169     | 38.169     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078683   | 0.078683   | 0.078683   |   0.0 |  0.20
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.19838    | 0.19838    | 0.19838    |   0.0 |  0.52
Other   |            | 0.01929    |            |       |  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:  427644 ave 427644 max 427644 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 427644
Ave neighs/atom = 106.911
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 = 293.309207692609, Press = 1.48545290785984
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -14893.749   -14893.749   -15043.477   -15043.477    289.65811    289.65811    67998.371    67998.371    90.541601    90.541601 
   30000   -14885.687   -14885.687   -15038.577   -15038.577    295.77479    295.77479    68101.325    68101.325    -1518.545    -1518.545 
Loop time of 37.5359 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.302 ns/day, 10.427 hours/ns, 26.641 timesteps/s
72.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.249     | 37.249     | 37.249     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03847    | 0.03847    | 0.03847    |   0.0 |  0.10
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.22895    | 0.22895    | 0.22895    |   0.0 |  0.61
Other   |            | 0.01992    |            |       |  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:  429020 ave 429020 max 429020 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 429020
Ave neighs/atom = 107.255
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
68007.8045530567

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0