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

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

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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 4.065000019967556*${_u_distance}
variable latticeconst_converted equal 4.065000019967556*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.06500001996756
Lattice spacing in x,y,z = 4.065 4.065 4.065
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.65 40.65 40.65)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000433922 secs

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

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

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

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 67170.9756148454 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 293.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.875
  ghost atom cutoff = 8.875
  binsize = 4.4375, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.875
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -15088.468   -15088.468       -15240       -15240       293.15       293.15    67170.976    67170.976    2409.5648    2409.5648 
    1000   -14918.951   -14918.951   -15078.246   -15078.246    308.16751    308.16751     68240.52     68240.52   -1367.6011   -1367.6011 
Loop time of 31.564 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.737 ns/day, 8.768 hours/ns, 31.682 timesteps/s
47.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.114     | 31.114     | 31.114     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1333     | 0.1333     | 0.1333     |   0.0 |  0.42
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.29531    | 0.29531    | 0.29531    |   0.0 |  0.94
Other   |            | 0.02159    |            |       |  0.07

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

Total # of neighbors = 704000
Ave neighs/atom = 176
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -14918.951   -14918.951   -15078.246   -15078.246    308.16751    308.16751     68240.52     68240.52   -1367.6011   -1367.6011 
    2000   -14939.004   -14939.004   -15090.187   -15090.187     292.4739     292.4739     68114.55     68114.55    71.307474    71.307474 
Loop time of 30.9632 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.790 ns/day, 8.601 hours/ns, 32.296 timesteps/s
50.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.424     | 30.424     | 30.424     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14426    | 0.14426    | 0.14426    |   0.0 |  0.47
Output  | 6.485e-05  | 6.485e-05  | 6.485e-05  |   0.0 |  0.00
Modify  | 0.29036    | 0.29036    | 0.29036    |   0.0 |  0.94
Other   |            | 0.1047     |            |       |  0.34

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  699016 ave 699016 max 699016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 699016
Ave neighs/atom = 174.754
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -14939.004   -14939.004   -15090.187   -15090.187     292.4739     292.4739     68114.55     68114.55    71.307474    71.307474 
    3000   -14930.521   -14930.521   -15081.876   -15081.876    292.80635    292.80635    68138.088    68138.088    714.93815    714.93815 
Loop time of 31.3067 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.760 ns/day, 8.696 hours/ns, 31.942 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.812     | 30.812     | 30.812     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074129   | 0.074129   | 0.074129   |   0.0 |  0.24
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.39906    | 0.39906    | 0.39906    |   0.0 |  1.27
Other   |            | 0.02154    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  700874 ave 700874 max 700874 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 700874
Ave neighs/atom = 175.219
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -14930.521   -14930.521   -15081.876   -15081.876    292.80635    292.80635    68138.088    68138.088    714.93815    714.93815 
    4000   -14930.359   -14930.359   -15082.525   -15082.525    294.37496    294.37496    68107.852    68107.852    1410.0457    1410.0457 
Loop time of 31.3616 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.755 ns/day, 8.712 hours/ns, 31.886 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.905     | 30.905     | 30.905     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094075   | 0.094075   | 0.094075   |   0.0 |  0.30
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.30072    | 0.30072    | 0.30072    |   0.0 |  0.96
Other   |            | 0.06179    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  700116 ave 700116 max 700116 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 700116
Ave neighs/atom = 175.029
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -14930.359   -14930.359   -15082.525   -15082.525    294.37496    294.37496    68107.852    68107.852    1410.0457    1410.0457 
    5000   -14936.517   -14936.517   -15086.419   -15086.419    289.99545    289.99545    68162.137    68162.137    -606.6647    -606.6647 
Loop time of 31.1549 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.773 ns/day, 8.654 hours/ns, 32.098 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.687     | 30.687     | 30.687     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10721    | 0.10721    | 0.10721    |   0.0 |  0.34
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.31917    | 0.31917    | 0.31917    |   0.0 |  1.02
Other   |            | 0.04139    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  700426 ave 700426 max 700426 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 700426
Ave neighs/atom = 175.107
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 = 288.488843913925, Press = 155.576097288192
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -14936.517   -14936.517   -15086.419   -15086.419    289.99545    289.99545    68162.137    68162.137    -606.6647    -606.6647 
    6000   -14930.017   -14930.017   -15083.572   -15083.572    297.06278    297.06278    68140.166    68140.166     400.0598     400.0598 
Loop time of 31.2592 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.764 ns/day, 8.683 hours/ns, 31.991 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.838     | 30.838     | 30.838     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074095   | 0.074095   | 0.074095   |   0.0 |  0.24
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.32556    | 0.32556    | 0.32556    |   0.0 |  1.04
Other   |            | 0.02168    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  700440 ave 700440 max 700440 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 700440
Ave neighs/atom = 175.11
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 = 293.048251042906, Press = 25.037933695663
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -14930.017   -14930.017   -15083.572   -15083.572    297.06278    297.06278    68140.166    68140.166     400.0598     400.0598 
    7000   -14932.874   -14932.874   -15085.978   -15085.978     296.1883     296.1883    68129.832    68129.832    371.08425    371.08425 
Loop time of 31.4744 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.745 ns/day, 8.743 hours/ns, 31.772 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.009     | 31.009     | 31.009     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.126      | 0.126      | 0.126      |   0.0 |  0.40
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.29781    | 0.29781    | 0.29781    |   0.0 |  0.95
Other   |            | 0.04168    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  700318 ave 700318 max 700318 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 700318
Ave neighs/atom = 175.079
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 = 293.162604248124, Press = -0.515333301472952
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -14932.874   -14932.874   -15085.978   -15085.978     296.1883     296.1883    68129.832    68129.832    371.08425    371.08425 
    8000   -14933.134   -14933.134   -15087.318   -15087.318    298.27967    298.27967    68131.741    68131.741    138.79367    138.79367 
Loop time of 32.1426 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.688 ns/day, 8.928 hours/ns, 31.111 timesteps/s
48.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.706     | 31.706     | 31.706     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11025    | 0.11025    | 0.11025    |   0.0 |  0.34
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.28467    | 0.28467    | 0.28467    |   0.0 |  0.89
Other   |            | 0.04176    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  700600 ave 700600 max 700600 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 700600
Ave neighs/atom = 175.15
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 = 293.066458256037, Press = 8.77153993702309
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -14933.134   -14933.134   -15087.318   -15087.318    298.27967    298.27967    68131.741    68131.741    138.79367    138.79367 
    9000   -14931.739   -14931.739   -15084.136   -15084.136    294.82061    294.82061    68175.483    68175.483   -644.11086   -644.11086 
Loop time of 37.1279 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.327 ns/day, 10.313 hours/ns, 26.934 timesteps/s
41.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.587     | 36.587     | 36.587     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13336    | 0.13336    | 0.13336    |   0.0 |  0.36
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.386      | 0.386      | 0.386      |   0.0 |  1.04
Other   |            | 0.02129    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  700660 ave 700660 max 700660 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 700660
Ave neighs/atom = 175.165
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 = 293.420128205753, Press = 1.84288535432335
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -14931.739   -14931.739   -15084.136   -15084.136    294.82061    294.82061    68175.483    68175.483   -644.11086   -644.11086 
   10000   -14930.214   -14930.214   -15084.349   -15084.349    298.18356    298.18356    68156.458    68156.458   -57.208872   -57.208872 
Loop time of 36.369 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.376 ns/day, 10.103 hours/ns, 27.496 timesteps/s
42.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.815     | 35.815     | 35.815     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1251     | 0.1251     | 0.1251     |   0.0 |  0.34
Output  | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 |   0.0 |  0.00
Modify  | 0.40719    | 0.40719    | 0.40719    |   0.0 |  1.12
Other   |            | 0.02139    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  700356 ave 700356 max 700356 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 700356
Ave neighs/atom = 175.089
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 = 293.51416829088, Press = 4.71291049707036
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -14930.214   -14930.214   -15084.349   -15084.349    298.18356    298.18356    68156.458    68156.458   -57.208872   -57.208872 
   11000   -14932.627   -14932.627   -15083.189   -15083.189    291.27295    291.27295    68156.436    68156.436    41.089671    41.089671 
Loop time of 37.2324 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.321 ns/day, 10.342 hours/ns, 26.858 timesteps/s
41.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.669     | 36.669     | 36.669     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073726   | 0.073726   | 0.073726   |   0.0 |  0.20
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.46745    | 0.46745    | 0.46745    |   0.0 |  1.26
Other   |            | 0.02178    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  700312 ave 700312 max 700312 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 700312
Ave neighs/atom = 175.078
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 = 293.4554903286, Press = 4.2141601990849
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -14932.627   -14932.627   -15083.189   -15083.189    291.27295    291.27295    68156.436    68156.436    41.089671    41.089671 
   12000   -14928.565   -14928.565   -15081.937   -15081.937    296.70851    296.70851    68177.957    68177.957   -247.65105   -247.65105 
Loop time of 38.5737 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.240 ns/day, 10.715 hours/ns, 25.924 timesteps/s
40.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.01      | 38.01      | 38.01      |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093716   | 0.093716   | 0.093716   |   0.0 |  0.24
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.42764    | 0.42764    | 0.42764    |   0.0 |  1.11
Other   |            | 0.04219    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  700180 ave 700180 max 700180 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 700180
Ave neighs/atom = 175.045
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 = 293.679301685503, Press = 1.56824584293989
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -14928.565   -14928.565   -15081.937   -15081.937    296.70851    296.70851    68177.957    68177.957   -247.65105   -247.65105 
   13000   -14931.331   -14931.331   -15083.204   -15083.204    293.80758    293.80758      68217.4      68217.4   -1494.1487   -1494.1487 
Loop time of 36.7661 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.350 ns/day, 10.213 hours/ns, 27.199 timesteps/s
42.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.116     | 36.116     | 36.116     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11286    | 0.11286    | 0.11286    |   0.0 |  0.31
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.51548    | 0.51548    | 0.51548    |   0.0 |  1.40
Other   |            | 0.02154    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  700296 ave 700296 max 700296 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 700296
Ave neighs/atom = 175.074
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 = 293.620315114284, Press = 2.70935404329065
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -14931.331   -14931.331   -15083.204   -15083.204    293.80758    293.80758      68217.4      68217.4   -1494.1487   -1494.1487 
   14000   -14930.901   -14930.901   -15082.539   -15082.539     293.3533     293.3533    68164.685    68164.685   -71.912104   -71.912104 
Loop time of 36.2557 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.383 ns/day, 10.071 hours/ns, 27.582 timesteps/s
42.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.623     | 35.623     | 35.623     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13447    | 0.13447    | 0.13447    |   0.0 |  0.37
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.43623    | 0.43623    | 0.43623    |   0.0 |  1.20
Other   |            | 0.06213    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  699972 ave 699972 max 699972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 699972
Ave neighs/atom = 174.993
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 = 293.680059890857, Press = -2.14758819502614
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -14930.901   -14930.901   -15082.539   -15082.539     293.3533     293.3533    68164.685    68164.685   -71.912104   -71.912104 
   15000   -14930.399   -14930.399   -15084.545   -15084.545    298.20711    298.20711    68136.434    68136.434    395.47293    395.47293 
Loop time of 37.052 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.332 ns/day, 10.292 hours/ns, 26.989 timesteps/s
42.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.497     | 36.497     | 36.497     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073842   | 0.073842   | 0.073842   |   0.0 |  0.20
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.45923    | 0.45923    | 0.45923    |   0.0 |  1.24
Other   |            | 0.02164    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  699878 ave 699878 max 699878 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 699878
Ave neighs/atom = 174.97
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 = 293.647016696428, Press = -1.97943807708063
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -14930.399   -14930.399   -15084.545   -15084.545    298.20711    298.20711    68136.434    68136.434    395.47293    395.47293 
   16000   -14934.797   -14934.797   -15087.654   -15087.654    295.71151    295.71151     68121.79     68121.79    284.63906    284.63906 
Loop time of 32.9063 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.626 ns/day, 9.141 hours/ns, 30.389 timesteps/s
47.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.404     | 32.404     | 32.404     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16388    | 0.16388    | 0.16388    |   0.0 |  0.50
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.31652    | 0.31652    | 0.31652    |   0.0 |  0.96
Other   |            | 0.02147    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  700544 ave 700544 max 700544 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 700544
Ave neighs/atom = 175.136
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 = 293.605782484631, Press = 1.89202164114083
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -14934.797   -14934.797   -15087.654   -15087.654    295.71151    295.71151     68121.79     68121.79    284.63906    284.63906 
   17000    -14924.22    -14924.22   -15080.955   -15080.955    303.21421    303.21421    68246.038    68246.038   -1791.8326   -1791.8326 
Loop time of 30.8602 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.800 ns/day, 8.572 hours/ns, 32.404 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.337     | 30.337     | 30.337     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11344    | 0.11344    | 0.11344    |   0.0 |  0.37
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.32794    | 0.32794    | 0.32794    |   0.0 |  1.06
Other   |            | 0.08157    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  700614 ave 700614 max 700614 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 700614
Ave neighs/atom = 175.154
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 = 293.617730665777, Press = -0.572933442596649
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -14924.22    -14924.22   -15080.955   -15080.955    303.21421    303.21421    68246.038    68246.038   -1791.8326   -1791.8326 
   18000   -14935.424   -14935.424   -15085.292   -15085.292    289.92911    289.92911    68146.875    68146.875   -41.391735   -41.391735 
Loop time of 28.4121 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.041 ns/day, 7.892 hours/ns, 35.196 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    | 27.986     | 27.986     | 27.986     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10166    | 0.10166    | 0.10166    |   0.0 |  0.36
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.30324    | 0.30324    | 0.30324    |   0.0 |  1.07
Other   |            | 0.02132    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  699618 ave 699618 max 699618 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 699618
Ave neighs/atom = 174.905
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 = 293.697170747395, Press = -0.114842034103696
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -14935.424   -14935.424   -15085.292   -15085.292    289.92911    289.92911    68146.875    68146.875   -41.391735   -41.391735 
   19000   -14928.916   -14928.916    -15083.36    -15083.36    298.78281    298.78281    68107.037    68107.037    1325.9515    1325.9515 
Loop time of 28.7339 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.007 ns/day, 7.982 hours/ns, 34.802 timesteps/s
53.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.293     | 28.293     | 28.293     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09426    | 0.09426    | 0.09426    |   0.0 |  0.33
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.30534    | 0.30534    | 0.30534    |   0.0 |  1.06
Other   |            | 0.04154    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  700310 ave 700310 max 700310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 700310
Ave neighs/atom = 175.077
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 = 293.699672235093, Press = 0.201049271601617
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -14928.916   -14928.916    -15083.36    -15083.36    298.78281    298.78281    68107.037    68107.037    1325.9515    1325.9515 
   20000    -14933.83    -14933.83    -15085.91    -15085.91    294.21002    294.21002    68215.389    68215.389   -1843.3622   -1843.3622 
Loop time of 29.5046 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.928 ns/day, 8.196 hours/ns, 33.893 timesteps/s
52.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.023     | 29.023     | 29.023     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11388    | 0.11388    | 0.11388    |   0.0 |  0.39
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.32655    | 0.32655    | 0.32655    |   0.0 |  1.11
Other   |            | 0.0414     |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  700730 ave 700730 max 700730 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 700730
Ave neighs/atom = 175.183
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 = 293.589042910322, Press = -0.713667095141873
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000    -14933.83    -14933.83    -15085.91    -15085.91    294.21002    294.21002    68215.389    68215.389   -1843.3622   -1843.3622 
   21000   -14928.425   -14928.425   -15083.202   -15083.202     299.4274     299.4274    68148.428    68148.428     335.6225     335.6225 
Loop time of 29.2668 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.952 ns/day, 8.130 hours/ns, 34.168 timesteps/s
52.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.768     | 28.768     | 28.768     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1533     | 0.1533     | 0.1533     |   0.0 |  0.52
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.30449    | 0.30449    | 0.30449    |   0.0 |  1.04
Other   |            | 0.0414     |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  700108 ave 700108 max 700108 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 700108
Ave neighs/atom = 175.027
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 = 293.624469365563, Press = 2.14709182081736
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -14928.425   -14928.425   -15083.202   -15083.202     299.4274     299.4274    68148.428    68148.428     335.6225     335.6225 
   22000   -14935.397   -14935.397   -15083.033   -15083.033    285.61169    285.61169    68162.188    68162.188   -110.98031   -110.98031 
Loop time of 27.0873 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.190 ns/day, 7.524 hours/ns, 36.918 timesteps/s
56.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.678     | 26.678     | 26.678     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11355    | 0.11355    | 0.11355    |   0.0 |  0.42
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.27425    | 0.27425    | 0.27425    |   0.0 |  1.01
Other   |            | 0.02167    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  700422 ave 700422 max 700422 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 700422
Ave neighs/atom = 175.106
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 = 293.630017550242, Press = 0.530759154611961
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -14935.397   -14935.397   -15083.033   -15083.033    285.61169    285.61169    68162.188    68162.188   -110.98031   -110.98031 
   23000   -14930.493   -14930.493   -15082.819   -15082.819    294.68497    294.68497    68173.591    68173.591   -277.87494   -277.87494 
Loop time of 26.5119 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.259 ns/day, 7.364 hours/ns, 37.719 timesteps/s
58.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.01      | 26.01      | 26.01      |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094259   | 0.094259   | 0.094259   |   0.0 |  0.36
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.34592    | 0.34592    | 0.34592    |   0.0 |  1.30
Other   |            | 0.06157    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  700156 ave 700156 max 700156 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 700156
Ave neighs/atom = 175.039
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 = 293.524121134363, Press = -0.506281846089696
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -14930.493   -14930.493   -15082.819   -15082.819    294.68497    294.68497    68173.591    68173.591   -277.87494   -277.87494 
   24000     -14935.8     -14935.8   -15085.657   -15085.657    289.90934    289.90934     68157.98     68157.98   -428.30028   -428.30028 
Loop time of 26.5075 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.259 ns/day, 7.363 hours/ns, 37.725 timesteps/s
58.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.136     | 26.136     | 26.136     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083565   | 0.083565   | 0.083565   |   0.0 |  0.32
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.26597    | 0.26597    | 0.26597    |   0.0 |  1.00
Other   |            | 0.02184    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  700246 ave 700246 max 700246 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 700246
Ave neighs/atom = 175.061
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 = 293.540125652528, Press = -0.560120144208766
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000     -14935.8     -14935.8   -15085.657   -15085.657    289.90934    289.90934     68157.98     68157.98   -428.30028   -428.30028 
   25000   -14926.677   -14926.677   -15080.528   -15080.528    297.63506    297.63506    68181.849    68181.849   -143.57081   -143.57081 
Loop time of 27.6783 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.122 ns/day, 7.688 hours/ns, 36.129 timesteps/s
55.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.228     | 27.228     | 27.228     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073457   | 0.073457   | 0.073457   |   0.0 |  0.27
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.33565    | 0.33565    | 0.33565    |   0.0 |  1.21
Other   |            | 0.04167    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  700292 ave 700292 max 700292 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 700292
Ave neighs/atom = 175.073
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 = 293.563481084724, Press = 1.95936693383634
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -14926.677   -14926.677   -15080.528   -15080.528    297.63506    297.63506    68181.849    68181.849   -143.57081   -143.57081 
   26000   -14932.343   -14932.343   -15082.681   -15082.681     290.8402     290.8402    68149.176    68149.176     307.8009     307.8009 
Loop time of 25.0806 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.445 ns/day, 6.967 hours/ns, 39.871 timesteps/s
61.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.694     | 24.694     | 24.694     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053413   | 0.053413   | 0.053413   |   0.0 |  0.21
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.29195    | 0.29195    | 0.29195    |   0.0 |  1.16
Other   |            | 0.04141    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  700144 ave 700144 max 700144 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 700144
Ave neighs/atom = 175.036
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 = 293.527060713899, Press = 0.210197512329133
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -14932.343   -14932.343   -15082.681   -15082.681     290.8402     290.8402    68149.176    68149.176     307.8009     307.8009 
   27000   -14931.672   -14931.672   -15084.745   -15084.745    296.13023    296.13023    68172.027    68172.027   -558.91811   -558.91811 
Loop time of 23.4572 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.683 ns/day, 6.516 hours/ns, 42.631 timesteps/s
65.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.038     | 23.038     | 23.038     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09377    | 0.09377    | 0.09377    |   0.0 |  0.40
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.2645     | 0.2645     | 0.2645     |   0.0 |  1.13
Other   |            | 0.0612     |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  700414 ave 700414 max 700414 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 700414
Ave neighs/atom = 175.103
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 = 293.508421922984, Press = 1.18968403555576
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -14931.672   -14931.672   -15084.745   -15084.745    296.13023    296.13023    68172.027    68172.027   -558.91811   -558.91811 
   28000   -14935.304   -14935.304   -15083.981   -15083.981    287.62715    287.62715    68170.379    68170.379   -453.18733   -453.18733 
Loop time of 22.4695 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.845 ns/day, 6.242 hours/ns, 44.505 timesteps/s
68.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.149     | 22.149     | 22.149     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093757   | 0.093757   | 0.093757   |   0.0 |  0.42
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.18521    | 0.18521    | 0.18521    |   0.0 |  0.82
Other   |            | 0.04166    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  700478 ave 700478 max 700478 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 700478
Ave neighs/atom = 175.119
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 = 293.480003855819, Press = 0.603299406353829
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -14935.304   -14935.304   -15083.981   -15083.981    287.62715    287.62715    68170.379    68170.379   -453.18733   -453.18733 
   29000   -14929.061   -14929.061   -15084.833   -15084.833    301.35124    301.35124    68168.762    68168.762   -479.01483   -479.01483 
Loop time of 27.9994 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.086 ns/day, 7.778 hours/ns, 35.715 timesteps/s
55.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.447     | 27.447     | 27.447     |   0.0 | 98.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11424    | 0.11424    | 0.11424    |   0.0 |  0.41
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.41641    | 0.41641    | 0.41641    |   0.0 |  1.49
Other   |            | 0.02153    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  699984 ave 699984 max 699984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 699984
Ave neighs/atom = 174.996
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 = 293.435548359771, Press = -0.233358262873774
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -14929.061   -14929.061   -15084.833   -15084.833    301.35124    301.35124    68168.762    68168.762   -479.01483   -479.01483 
   30000   -14934.379   -14934.379   -15084.337   -15084.337    290.10461    290.10461    68137.943    68137.943    332.84925    332.84925 
Loop time of 30.0396 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.876 ns/day, 8.344 hours/ns, 33.289 timesteps/s
51.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.672     | 29.672     | 29.672     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11423    | 0.11423    | 0.11423    |   0.0 |  0.38
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.22618    | 0.22618    | 0.22618    |   0.0 |  0.75
Other   |            | 0.02709    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  700220 ave 700220 max 700220 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 700220
Ave neighs/atom = 175.055
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 = 293.447321074436, Press = -0.818020767043006
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -14934.379   -14934.379   -15084.337   -15084.337    290.10461    290.10461    68137.943    68137.943    332.84925    332.84925 
   31000   -14930.241   -14930.241   -15084.073   -15084.073    297.59877    297.59877    68194.886    68194.886   -1043.7225   -1043.7225 
Loop time of 27.7212 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.117 ns/day, 7.700 hours/ns, 36.073 timesteps/s
55.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.236     | 27.236     | 27.236     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094084   | 0.094084   | 0.094084   |   0.0 |  0.34
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.3675     | 0.3675     | 0.3675     |   0.0 |  1.33
Other   |            | 0.0232     |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  699922 ave 699922 max 699922 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 699922
Ave neighs/atom = 174.981
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 = 293.411477029876, Press = 1.61828942612706
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -14930.241   -14930.241   -15084.073   -15084.073    297.59877    297.59877    68194.886    68194.886   -1043.7225   -1043.7225 
   32000   -14937.481   -14937.481   -15088.141   -15088.141    291.46098    291.46098    68153.623    68153.623   -635.05612   -635.05612 
Loop time of 28.0077 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.085 ns/day, 7.780 hours/ns, 35.705 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    | 27.508     | 27.508     | 27.508     |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073034   | 0.073034   | 0.073034   |   0.0 |  0.26
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.38542    | 0.38542    | 0.38542    |   0.0 |  1.38
Other   |            | 0.04141    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  700036 ave 700036 max 700036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 700036
Ave neighs/atom = 175.009
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 = 293.360469093386, Press = -0.777378790834243
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -14937.481   -14937.481   -15088.141   -15088.141    291.46098    291.46098    68153.623    68153.623   -635.05612   -635.05612 
   33000   -14933.311   -14933.311   -15084.976   -15084.976    293.40645    293.40645    68151.903    68151.903    -125.3912    -125.3912 
Loop time of 27.932 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.093 ns/day, 7.759 hours/ns, 35.801 timesteps/s
55.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.568     | 27.568     | 27.568     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053465   | 0.053465   | 0.053465   |   0.0 |  0.19
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.28926    | 0.28926    | 0.28926    |   0.0 |  1.04
Other   |            | 0.02158    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  700408 ave 700408 max 700408 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 700408
Ave neighs/atom = 175.102
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 = 293.290329310106, Press = 0.800892424963192
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -14933.311   -14933.311   -15084.976   -15084.976    293.40645    293.40645    68151.903    68151.903    -125.3912    -125.3912 
   34000   -14930.014   -14930.014    -15082.75    -15082.75    295.47795    295.47795    68153.417    68153.417    158.63939    158.63939 
Loop time of 27.1043 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.188 ns/day, 7.529 hours/ns, 36.895 timesteps/s
58.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.722     | 26.722     | 26.722     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053625   | 0.053625   | 0.053625   |   0.0 |  0.20
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.2267     | 0.2267     | 0.2267     |   0.0 |  0.84
Other   |            | 0.1018     |            |       |  0.38

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  700258 ave 700258 max 700258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 700258
Ave neighs/atom = 175.065
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 = 293.297921727001, Press = 0.617011472249933
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -14930.014   -14930.014    -15082.75    -15082.75    295.47795    295.47795    68153.417    68153.417    158.63939    158.63939 
   35000   -14933.348   -14933.348   -15085.245   -15085.245    293.85589    293.85589    68183.867    68183.867   -1024.6974   -1024.6974 
Loop time of 25.676 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.365 ns/day, 7.132 hours/ns, 38.947 timesteps/s
59.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.278     | 25.278     | 25.278     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11286    | 0.11286    | 0.11286    |   0.0 |  0.44
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.26384    | 0.26384    | 0.26384    |   0.0 |  1.03
Other   |            | 0.0212     |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  700154 ave 700154 max 700154 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 700154
Ave neighs/atom = 175.038
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 = 293.284999154434, Press = 0.471828323713089
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -14933.348   -14933.348   -15085.245   -15085.245    293.85589    293.85589    68183.867    68183.867   -1024.6974   -1024.6974 
   36000   -14932.979   -14932.979   -15083.956   -15083.956    292.07419    292.07419     68129.53     68129.53    663.75141    663.75141 
Loop time of 23.9351 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.610 ns/day, 6.649 hours/ns, 41.780 timesteps/s
64.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.594     | 23.594     | 23.594     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053448   | 0.053448   | 0.053448   |   0.0 |  0.22
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.24626    | 0.24626    | 0.24626    |   0.0 |  1.03
Other   |            | 0.04134    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  700196 ave 700196 max 700196 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 700196
Ave neighs/atom = 175.049
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 = 293.309086856472, Press = 0.99735573792331
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -14932.979   -14932.979   -15083.956   -15083.956    292.07419    292.07419     68129.53     68129.53    663.75141    663.75141 
   37000   -14931.667   -14931.667   -15083.092   -15083.092     292.9418     292.9418    68100.748    68100.748    1441.9613    1441.9613 
Loop time of 27.8111 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.107 ns/day, 7.725 hours/ns, 35.957 timesteps/s
55.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.412     | 27.412     | 27.412     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11364    | 0.11364    | 0.11364    |   0.0 |  0.41
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.26393    | 0.26393    | 0.26393    |   0.0 |  0.95
Other   |            | 0.02137    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  700226 ave 700226 max 700226 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 700226
Ave neighs/atom = 175.056
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
68155.0689974051

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0