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

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

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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.303000003099441*${_u_distance}
variable latticeconst_converted equal 3.303000003099441*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.30300000309944
Lattice spacing in x,y,z = 3.303 3.303 3.303
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (33.03 33.03 33.03)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.0103209 secs

variable mass_converted equal 180.9479*${_u_mass}
variable mass_converted equal 180.9479*1

# specify which KIM Model to use
pair_style meam/c
pair_coeff * * ./SM_485325656366_000-files/b'library_AgTaO3.meam' Ag Ta O ./SM_485325656366_000-files/b'AgTaO3.meam' Ta
mass          1 ${mass_converted}
mass          1 180.9479

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 36035.0992284429    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36035.0992284429/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36035.0992284429/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 36035.0992284429/(1*1*${_u_distance})
variable      V0_metal equal 36035.0992284429/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 36035.0992284429*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 36035.0992284429 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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair meam/c, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
  (2) pair meam/c, perpetual, half/full from (1)
      attributes: half, newton on
      pair build: halffull/newton
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 10.95 | 10.95 | 10.95 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -16104.253   -16104.253       -16180       -16180       293.15       293.15    36035.099    36035.099    2245.2292    2245.2292 
    1000   -16032.937   -16032.937    -16108.22    -16108.22    291.35275    291.35275    36311.313    36311.313   -422.42282   -422.42282 
Loop time of 24.1892 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.572 ns/day, 6.719 hours/ns, 41.341 timesteps/s
41.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.93      | 23.93      | 23.93      |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079222   | 0.079222   | 0.079222   |   0.0 |  0.33
Output  | 4.22e-05   | 4.22e-05   | 4.22e-05   |   0.0 |  0.00
Modify  | 0.16869    | 0.16869    | 0.16869    |   0.0 |  0.70
Other   |            | 0.01113    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    58000 ave 58000 max 58000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  116000 ave 116000 max 116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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) = 10.95 | 10.95 | 10.95 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -16032.937   -16032.937    -16108.22    -16108.22    291.35275    291.35275    36311.313    36311.313   -422.42282   -422.42282 
    2000   -16030.848   -16030.848   -16106.313   -16106.313    292.05522    292.05522    36312.511    36312.511   -111.97879   -111.97879 
Loop time of 25.9156 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.334 ns/day, 7.199 hours/ns, 38.587 timesteps/s
39.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.667     | 25.667     | 25.667     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039171   | 0.039171   | 0.039171   |   0.0 |  0.15
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.18827    | 0.18827    | 0.18827    |   0.0 |  0.73
Other   |            | 0.02145    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    57979 ave 57979 max 57979 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  115958 ave 115958 max 115958 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115958
Ave neighs/atom = 57.979
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) = 10.95 | 10.95 | 10.95 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -16030.848   -16030.848   -16106.313   -16106.313    292.05522    292.05522    36312.511    36312.511   -111.97879   -111.97879 
    3000    -16033.43    -16033.43   -16107.006   -16107.006    284.74504    284.74504    36329.565    36329.565    -1344.142    -1344.142 
Loop time of 26.8516 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.218 ns/day, 7.459 hours/ns, 37.242 timesteps/s
38.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.491     | 26.491     | 26.491     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019316   | 0.019316   | 0.019316   |   0.0 |  0.07
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.32967    | 0.32967    | 0.32967    |   0.0 |  1.23
Other   |            | 0.01146    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    57979 ave 57979 max 57979 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  115958 ave 115958 max 115958 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115958
Ave neighs/atom = 57.979
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) = 10.95 | 10.95 | 10.95 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -16033.43    -16033.43   -16107.006   -16107.006    284.74504    284.74504    36329.565    36329.565    -1344.142    -1344.142 
    4000   -16032.045   -16032.045    -16107.48    -16107.48    291.94202    291.94202    36317.762    36317.762   -671.55814   -671.55814 
Loop time of 25.3486 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.408 ns/day, 7.041 hours/ns, 39.450 timesteps/s
40.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.049     | 25.049     | 25.049     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059113   | 0.059113   | 0.059113   |   0.0 |  0.23
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.2297     | 0.2297     | 0.2297     |   0.0 |  0.91
Other   |            | 0.01117    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    57983 ave 57983 max 57983 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  115966 ave 115966 max 115966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115966
Ave neighs/atom = 57.983
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) = 10.95 | 10.95 | 10.95 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -16032.045   -16032.045    -16107.48    -16107.48    291.94202    291.94202    36317.762    36317.762   -671.55814   -671.55814 
    5000   -16030.277   -16030.277   -16105.001   -16105.001    289.18949    289.18949    36325.419    36325.419   -643.07598   -643.07598 
Loop time of 24.3044 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.555 ns/day, 6.751 hours/ns, 41.145 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    | 23.915     | 23.915     | 23.915     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019314   | 0.019314   | 0.019314   |   0.0 |  0.08
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.35909    | 0.35909    | 0.35909    |   0.0 |  1.48
Other   |            | 0.01124    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    57979 ave 57979 max 57979 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  115958 ave 115958 max 115958 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115958
Ave neighs/atom = 57.979
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 = 297.904283359402, Press = -159.061138360397
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.95 | 10.95 | 10.95 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -16030.277   -16030.277   -16105.001   -16105.001    289.18949    289.18949    36325.419    36325.419   -643.07598   -643.07598 
    6000   -16031.801   -16031.801   -16108.517   -16108.517    296.89792    296.89792    36309.275    36309.275   -402.60206   -402.60206 
Loop time of 24.7354 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.493 ns/day, 6.871 hours/ns, 40.428 timesteps/s
41.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.494     | 24.494     | 24.494     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019186   | 0.019186   | 0.019186   |   0.0 |  0.08
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.21089    | 0.21089    | 0.21089    |   0.0 |  0.85
Other   |            | 0.01123    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    57981 ave 57981 max 57981 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  115962 ave 115962 max 115962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115962
Ave neighs/atom = 57.981
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 = 293.743753379416, Press = 22.5632198699115
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.95 | 10.95 | 10.95 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -16031.801   -16031.801   -16108.517   -16108.517    296.89792    296.89792    36309.275    36309.275   -402.60206   -402.60206 
    7000   -16030.902   -16030.902   -16106.877   -16106.877    294.02915    294.02915    36280.505    36280.505    1348.9031    1348.9031 
Loop time of 23.671 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.650 ns/day, 6.575 hours/ns, 42.246 timesteps/s
42.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.321     | 23.321     | 23.321     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056622   | 0.056622   | 0.056622   |   0.0 |  0.24
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.24169    | 0.24169    | 0.24169    |   0.0 |  1.02
Other   |            | 0.05119    |            |       |  0.22

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    57985 ave 57985 max 57985 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  115970 ave 115970 max 115970 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115970
Ave neighs/atom = 57.985
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 = 292.824123237684, Press = 4.05403789100276
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.95 | 10.95 | 10.95 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -16030.902   -16030.902   -16106.877   -16106.877    294.02915    294.02915    36280.505    36280.505    1348.9031    1348.9031 
    8000   -16031.569   -16031.569   -16107.258   -16107.258    292.92436    292.92436    36317.402    36317.402   -579.40225   -579.40225 
Loop time of 23.7152 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.643 ns/day, 6.588 hours/ns, 42.167 timesteps/s
43.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.452     | 23.452     | 23.452     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059259   | 0.059259   | 0.059259   |   0.0 |  0.25
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.1926     | 0.1926     | 0.1926     |   0.0 |  0.81
Other   |            | 0.01124    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    57983 ave 57983 max 57983 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  115966 ave 115966 max 115966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115966
Ave neighs/atom = 57.983
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 = 292.115373250593, Press = 19.9229866378245
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.95 | 10.95 | 10.95 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -16031.569   -16031.569   -16107.258   -16107.258    292.92436    292.92436    36317.402    36317.402   -579.40225   -579.40225 
    9000   -16033.775   -16033.775   -16108.727   -16108.727     290.0701     290.0701    36334.172    36334.172   -1547.9038   -1547.9038 
Loop time of 24.4532 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.533 ns/day, 6.793 hours/ns, 40.894 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.164     | 24.164     | 24.164     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05934    | 0.05934    | 0.05934    |   0.0 |  0.24
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.17884    | 0.17884    | 0.17884    |   0.0 |  0.73
Other   |            | 0.05115    |            |       |  0.21

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    57978 ave 57978 max 57978 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  115956 ave 115956 max 115956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115956
Ave neighs/atom = 57.978
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 = 292.538889642215, Press = 11.6154232865126
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.95 | 10.95 | 10.95 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -16033.775   -16033.775   -16108.727   -16108.727     290.0701     290.0701    36334.172    36334.172   -1547.9038   -1547.9038 
   10000   -16031.238   -16031.238   -16109.463   -16109.463    302.74001    302.74001    36302.146    36302.146   -41.763669   -41.763669 
Loop time of 29.1092 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.968 ns/day, 8.086 hours/ns, 34.353 timesteps/s
35.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.715     | 28.715     | 28.715     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019163   | 0.019163   | 0.019163   |   0.0 |  0.07
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.34306    | 0.34306    | 0.34306    |   0.0 |  1.18
Other   |            | 0.03154    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    57984 ave 57984 max 57984 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  115968 ave 115968 max 115968 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115968
Ave neighs/atom = 57.984
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 = 292.612443484988, Press = 6.96089233250849
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.95 | 10.95 | 10.95 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -16031.238   -16031.238   -16109.463   -16109.463    302.74001    302.74001    36302.146    36302.146   -41.763669   -41.763669 
   11000   -16031.742   -16031.742   -16108.003   -16108.003    295.13733    295.13733    36314.921    36314.921    -521.2157    -521.2157 
Loop time of 28.1538 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.069 ns/day, 7.821 hours/ns, 35.519 timesteps/s
35.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.811     | 27.811     | 27.811     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058877   | 0.058877   | 0.058877   |   0.0 |  0.21
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.2522     | 0.2522     | 0.2522     |   0.0 |  0.90
Other   |            | 0.03124    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    57982 ave 57982 max 57982 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  115964 ave 115964 max 115964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115964
Ave neighs/atom = 57.982
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 = 292.250156487757, Press = 1.80036990164847
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.95 | 10.95 | 10.95 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -16031.742   -16031.742   -16108.003   -16108.003    295.13733    295.13733    36314.921    36314.921    -521.2157    -521.2157 
   12000   -16031.567   -16031.567   -16107.458   -16107.458    293.70814    293.70814    36280.256    36280.256     1342.552     1342.552 
Loop time of 28.4684 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.035 ns/day, 7.908 hours/ns, 35.127 timesteps/s
35.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.017     | 28.017     | 28.017     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11733    | 0.11733    | 0.11733    |   0.0 |  0.41
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.32298    | 0.32298    | 0.32298    |   0.0 |  1.13
Other   |            | 0.01121    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    57979 ave 57979 max 57979 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  115958 ave 115958 max 115958 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115958
Ave neighs/atom = 57.979
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 = 292.556532168453, Press = 3.31171306200413
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.95 | 10.95 | 10.95 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -16031.567   -16031.567   -16107.458   -16107.458    293.70814    293.70814    36280.256    36280.256     1342.552     1342.552 
   13000   -16030.662   -16030.662   -16108.288   -16108.288    300.41972    300.41972    36279.834    36279.834     1188.095     1188.095 
Loop time of 29.6244 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.917 ns/day, 8.229 hours/ns, 33.756 timesteps/s
34.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.155     | 29.155     | 29.155     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12871    | 0.12871    | 0.12871    |   0.0 |  0.43
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.3096     | 0.3096     | 0.3096     |   0.0 |  1.05
Other   |            | 0.0309     |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    57986 ave 57986 max 57986 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  115972 ave 115972 max 115972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115972
Ave neighs/atom = 57.986
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 = 292.566839599604, Press = 4.47603619521446
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.95 | 10.95 | 10.95 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -16030.662   -16030.662   -16108.288   -16108.288    300.41972    300.41972    36279.834    36279.834     1188.095     1188.095 
   14000   -16031.888   -16031.888   -16107.623   -16107.623     293.1027     293.1027    36351.365    36351.365   -2350.2673   -2350.2673 
Loop time of 31.8607 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.712 ns/day, 8.850 hours/ns, 31.387 timesteps/s
32.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.431     | 31.431     | 31.431     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059583   | 0.059583   | 0.059583   |   0.0 |  0.19
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.33946    | 0.33946    | 0.33946    |   0.0 |  1.07
Other   |            | 0.03113    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    57983 ave 57983 max 57983 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  115966 ave 115966 max 115966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115966
Ave neighs/atom = 57.983
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 = 292.650184463061, Press = 3.06132537914636
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.95 | 10.95 | 10.95 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -16031.888   -16031.888   -16107.623   -16107.623     293.1027     293.1027    36351.365    36351.365   -2350.2673   -2350.2673 
   15000   -16032.614   -16032.614   -16108.415   -16108.415    293.35517    293.35517     36362.77     36362.77   -3112.4552   -3112.4552 
Loop time of 31.6516 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.730 ns/day, 8.792 hours/ns, 31.594 timesteps/s
32.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.373     | 31.373     | 31.373     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039193   | 0.039193   | 0.039193   |   0.0 |  0.12
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.22851    | 0.22851    | 0.22851    |   0.0 |  0.72
Other   |            | 0.01083    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    57982 ave 57982 max 57982 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  115964 ave 115964 max 115964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115964
Ave neighs/atom = 57.982
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 = 292.663842982075, Press = -1.88034488371004
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.95 | 10.95 | 10.95 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -16032.614   -16032.614   -16108.415   -16108.415    293.35517    293.35517     36362.77     36362.77   -3112.4552   -3112.4552 
   16000   -16030.979   -16030.979   -16108.547   -16108.547    300.19714    300.19714    36315.196    36315.196   -536.53334   -536.53334 
Loop time of 32.283 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.676 ns/day, 8.967 hours/ns, 30.976 timesteps/s
32.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.039     | 32.039     | 32.039     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020466   | 0.020466   | 0.020466   |   0.0 |  0.06
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.21175    | 0.21175    | 0.21175    |   0.0 |  0.66
Other   |            | 0.01219    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    57981 ave 57981 max 57981 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  115962 ave 115962 max 115962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115962
Ave neighs/atom = 57.981
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 = 292.812305197881, Press = 0.184740590383206
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.95 | 10.95 | 10.95 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -16030.979   -16030.979   -16108.547   -16108.547    300.19714    300.19714    36315.196    36315.196   -536.53334   -536.53334 
   17000   -16029.657   -16029.657    -16105.86    -16105.86    294.91555    294.91555    36347.788    36347.788   -1899.2434   -1899.2434 
Loop time of 31.015 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.786 ns/day, 8.615 hours/ns, 32.242 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.534     | 30.534     | 30.534     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11943    | 0.11943    | 0.11943    |   0.0 |  0.39
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.31051    | 0.31051    | 0.31051    |   0.0 |  1.00
Other   |            | 0.05108    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    57978 ave 57978 max 57978 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  115956 ave 115956 max 115956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115956
Ave neighs/atom = 57.978
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 = 292.92387080665, Press = 1.78577235815614
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.95 | 10.95 | 10.95 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -16029.657   -16029.657    -16105.86    -16105.86    294.91555    294.91555    36347.788    36347.788   -1899.2434   -1899.2434 
   18000   -16034.353   -16034.353   -16109.687   -16109.687     291.5504     291.5504    36319.541    36319.541   -1177.2977   -1177.2977 
Loop time of 31.0241 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.785 ns/day, 8.618 hours/ns, 32.233 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.786     | 30.786     | 30.786     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079319   | 0.079319   | 0.079319   |   0.0 |  0.26
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.14774    | 0.14774    | 0.14774    |   0.0 |  0.48
Other   |            | 0.01091    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    57976 ave 57976 max 57976 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  115952 ave 115952 max 115952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115952
Ave neighs/atom = 57.976
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 = 292.998629080907, Press = -2.8072846727505
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.95 | 10.95 | 10.95 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -16034.353   -16034.353   -16109.687   -16109.687     291.5504     291.5504    36319.541    36319.541   -1177.2977   -1177.2977 
   19000   -16028.346   -16028.346   -16105.859   -16105.859    299.98022    299.98022    36292.423    36292.423    1087.3047    1087.3047 
Loop time of 30.3233 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.849 ns/day, 8.423 hours/ns, 32.978 timesteps/s
34.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.885     | 29.885     | 29.885     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099332   | 0.099332   | 0.099332   |   0.0 |  0.33
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.28819    | 0.28819    | 0.28819    |   0.0 |  0.95
Other   |            | 0.05082    |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    57991 ave 57991 max 57991 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  115982 ave 115982 max 115982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115982
Ave neighs/atom = 57.991
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 = 293.070544073018, Press = -1.09412949168818
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.95 | 10.95 | 10.95 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -16028.346   -16028.346   -16105.859   -16105.859    299.98022    299.98022    36292.423    36292.423    1087.3047    1087.3047 
   20000   -16029.379   -16029.379    -16107.11    -16107.11    300.82793    300.82793    36289.246    36289.246    988.50433    988.50433 
Loop time of 28.6682 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.014 ns/day, 7.963 hours/ns, 34.882 timesteps/s
35.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.289     | 28.289     | 28.289     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099125   | 0.099125   | 0.099125   |   0.0 |  0.35
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.26915    | 0.26915    | 0.26915    |   0.0 |  0.94
Other   |            | 0.01094    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    57977 ave 57977 max 57977 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  115954 ave 115954 max 115954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115954
Ave neighs/atom = 57.977
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 = 293.056342888211, Press = 2.86846379927939
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.95 | 10.95 | 10.95 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -16029.379   -16029.379    -16107.11    -16107.11    300.82793    300.82793    36289.246    36289.246    988.50433    988.50433 
   21000   -16032.852   -16032.852   -16107.527   -16107.527    288.99846    288.99846    36297.795    36297.795    507.28499    507.28499 
Loop time of 25.6811 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.364 ns/day, 7.134 hours/ns, 38.939 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.312     | 25.312     | 25.312     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059254   | 0.059254   | 0.059254   |   0.0 |  0.23
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.27895    | 0.27895    | 0.27895    |   0.0 |  1.09
Other   |            | 0.03096    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    57992 ave 57992 max 57992 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  115984 ave 115984 max 115984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115984
Ave neighs/atom = 57.992
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 = 293.003692137363, Press = 1.05437558308421
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.95 | 10.95 | 10.95 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -16032.852   -16032.852   -16107.527   -16107.527    288.99846    288.99846    36297.795    36297.795    507.28499    507.28499 
   22000   -16034.869   -16034.869   -16108.209   -16108.209    283.83428    283.83428    36307.849    36307.849   -237.53033   -237.53033 
Loop time of 25.586 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.377 ns/day, 7.107 hours/ns, 39.084 timesteps/s
40.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.315     | 25.315     | 25.315     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058987   | 0.058987   | 0.058987   |   0.0 |  0.23
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.20063    | 0.20063    | 0.20063    |   0.0 |  0.78
Other   |            | 0.01088    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    57981 ave 57981 max 57981 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  115962 ave 115962 max 115962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115962
Ave neighs/atom = 57.981
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 = 293.026105013019, Press = 1.72354800326463
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.95 | 10.95 | 10.95 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -16034.869   -16034.869   -16108.209   -16108.209    283.83428    283.83428    36307.849    36307.849   -237.53033   -237.53033 
   23000   -16030.571   -16030.571   -16107.178   -16107.178    296.47628    296.47628    36282.976    36282.976    1299.8511    1299.8511 
Loop time of 23.8994 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.615 ns/day, 6.639 hours/ns, 41.842 timesteps/s
41.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.699     | 23.699     | 23.699     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018549   | 0.018549   | 0.018549   |   0.0 |  0.08
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.17088    | 0.17088    | 0.17088    |   0.0 |  0.72
Other   |            | 0.01092    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    57977 ave 57977 max 57977 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  115954 ave 115954 max 115954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115954
Ave neighs/atom = 57.977
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 = 293.049187300735, Press = 0.864773983218217
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.95 | 10.95 | 10.95 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -16030.571   -16030.571   -16107.178   -16107.178    296.47628    296.47628    36282.976    36282.976    1299.8511    1299.8511 
   24000   -16032.476   -16032.476    -16106.08    -16106.08    284.85632    284.85632    36304.245    36304.245    359.96616    359.96616 
Loop time of 24.3115 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.554 ns/day, 6.753 hours/ns, 41.133 timesteps/s
41.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.984     | 23.984     | 23.984     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058467   | 0.058467   | 0.058467   |   0.0 |  0.24
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.2176     | 0.2176     | 0.2176     |   0.0 |  0.90
Other   |            | 0.05107    |            |       |  0.21

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    57983 ave 57983 max 57983 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  115966 ave 115966 max 115966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115966
Ave neighs/atom = 57.983
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 = 293.04251394224, Press = 1.75748783715218
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.95 | 10.95 | 10.95 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -16032.476   -16032.476    -16106.08    -16106.08    284.85632    284.85632    36304.245    36304.245    359.96616    359.96616 
   25000   -16027.662   -16027.662   -16106.342   -16106.342    304.50018    304.50018    36310.477    36310.477   -46.348186   -46.348186 
Loop time of 27.0688 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.192 ns/day, 7.519 hours/ns, 36.943 timesteps/s
37.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.786     | 26.786     | 26.786     |   0.0 | 98.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078787   | 0.078787   | 0.078787   |   0.0 |  0.29
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.19253    | 0.19253    | 0.19253    |   0.0 |  0.71
Other   |            | 0.01101    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    57978 ave 57978 max 57978 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  115956 ave 115956 max 115956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115956
Ave neighs/atom = 57.978
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 = 293.200764164462, Press = 3.23780828946957
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.95 | 10.95 | 10.95 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -16027.662   -16027.662   -16106.342   -16106.342    304.50018    304.50018    36310.477    36310.477   -46.348186   -46.348186 
   26000   -16031.113   -16031.113   -16108.092   -16108.092    297.91385    297.91385    36327.195    36327.195    -1013.556    -1013.556 
Loop time of 26.5198 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.258 ns/day, 7.367 hours/ns, 37.708 timesteps/s
38.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.317     | 26.317     | 26.317     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038904   | 0.038904   | 0.038904   |   0.0 |  0.15
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.15242    | 0.15242    | 0.15242    |   0.0 |  0.57
Other   |            | 0.01115    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    57977 ave 57977 max 57977 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  115954 ave 115954 max 115954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115954
Ave neighs/atom = 57.977
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 = 293.182023095956, Press = 0.810442678673521
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.95 | 10.95 | 10.95 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -16031.113   -16031.113   -16108.092   -16108.092    297.91385    297.91385    36327.195    36327.195    -1013.556    -1013.556 
   27000   -16034.696   -16034.696   -16108.456   -16108.456    285.46219    285.46219    36295.632    36295.632    400.83399    400.83399 
Loop time of 27.9996 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.086 ns/day, 7.778 hours/ns, 35.715 timesteps/s
36.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.53      | 27.53      | 27.53      |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1169     | 0.1169     | 0.1169     |   0.0 |  0.42
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.34205    | 0.34205    | 0.34205    |   0.0 |  1.22
Other   |            | 0.01105    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    57982 ave 57982 max 57982 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  115964 ave 115964 max 115964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115964
Ave neighs/atom = 57.982
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 = 293.146191579882, Press = 1.52762673273585
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.95 | 10.95 | 10.95 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -16034.696   -16034.696   -16108.456   -16108.456    285.46219    285.46219    36295.632    36295.632    400.83399    400.83399 
   28000   -16029.177   -16029.177   -16107.183   -16107.183     301.8892     301.8892     36322.82     36322.82   -738.48458   -738.48458 
Loop time of 27.024 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.197 ns/day, 7.507 hours/ns, 37.004 timesteps/s
37.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.714     | 26.714     | 26.714     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018751   | 0.018751   | 0.018751   |   0.0 |  0.07
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.2804     | 0.2804     | 0.2804     |   0.0 |  1.04
Other   |            | 0.01096    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    57987 ave 57987 max 57987 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  115974 ave 115974 max 115974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115974
Ave neighs/atom = 57.987
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 = 293.072101604499, Press = 1.32332046896482
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.95 | 10.95 | 10.95 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -16029.177   -16029.177   -16107.183   -16107.183     301.8892     301.8892     36322.82     36322.82   -738.48458   -738.48458 
   29000   -16033.912   -16033.912     -16108.7     -16108.7    289.43761    289.43761    36337.864    36337.864   -1833.2003   -1833.2003 
Loop time of 26.801 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.224 ns/day, 7.445 hours/ns, 37.312 timesteps/s
37.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.427     | 26.427     | 26.427     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038887   | 0.038887   | 0.038887   |   0.0 |  0.15
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.24397    | 0.24397    | 0.24397    |   0.0 |  0.91
Other   |            | 0.091      |            |       |  0.34

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    57987 ave 57987 max 57987 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  115974 ave 115974 max 115974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115974
Ave neighs/atom = 57.987
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 = 293.128665346628, Press = -0.994920437210643
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.95 | 10.95 | 10.95 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -16033.912   -16033.912     -16108.7     -16108.7    289.43761    289.43761    36337.864    36337.864   -1833.2003   -1833.2003 
   30000   -16027.526   -16027.526   -16104.091   -16104.091    296.31406    296.31406    36266.219    36266.219    2651.7729    2651.7729 
Loop time of 25.9469 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.330 ns/day, 7.207 hours/ns, 38.540 timesteps/s
39.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.515     | 25.515     | 25.515     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078889   | 0.078889   | 0.078889   |   0.0 |  0.30
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.3216     | 0.3216     | 0.3216     |   0.0 |  1.24
Other   |            | 0.0311     |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    57983 ave 57983 max 57983 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  115966 ave 115966 max 115966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115966
Ave neighs/atom = 57.983
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 = 293.192828889766, Press = 0.849465889512847
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.95 | 10.95 | 10.95 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -16027.526   -16027.526   -16104.091   -16104.091    296.31406    296.31406    36266.219    36266.219    2651.7729    2651.7729 
   31000   -16031.338   -16031.338   -16108.164   -16108.164     297.3238     297.3238    36265.857    36265.857    1967.6957    1967.6957 
Loop time of 25.3721 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.405 ns/day, 7.048 hours/ns, 39.413 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.211     | 25.211     | 25.211     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018598   | 0.018598   | 0.018598   |   0.0 |  0.07
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.1318     | 0.1318     | 0.1318     |   0.0 |  0.52
Other   |            | 0.01092    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    57976 ave 57976 max 57976 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  115952 ave 115952 max 115952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115952
Ave neighs/atom = 57.976
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 = 293.226942557385, Press = 1.64349235744975
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.95 | 10.95 | 10.95 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -16031.338   -16031.338   -16108.164   -16108.164     297.3238     297.3238    36265.857    36265.857    1967.6957    1967.6957 
   32000   -16031.242   -16031.242    -16106.14    -16106.14     289.8637     289.8637     36316.78     36316.78   -375.17323   -375.17323 
Loop time of 26.6877 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.237 ns/day, 7.413 hours/ns, 37.470 timesteps/s
37.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.422     | 26.422     | 26.422     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048705   | 0.048705   | 0.048705   |   0.0 |  0.18
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.1853     | 0.1853     | 0.1853     |   0.0 |  0.69
Other   |            | 0.03119    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    57978 ave 57978 max 57978 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  115956 ave 115956 max 115956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115956
Ave neighs/atom = 57.978
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 = 293.302701371679, Press = 0.392020895433658
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.95 | 10.95 | 10.95 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -16031.242   -16031.242    -16106.14    -16106.14     289.8637     289.8637     36316.78     36316.78   -375.17323   -375.17323 
   33000   -16033.366   -16033.366   -16108.652   -16108.652    291.36646    291.36646    36330.111    36330.111   -1429.0436   -1429.0436 
Loop time of 26.4802 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.263 ns/day, 7.356 hours/ns, 37.764 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.261     | 26.261     | 26.261     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018581   | 0.018581   | 0.018581   |   0.0 |  0.07
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.16924    | 0.16924    | 0.16924    |   0.0 |  0.64
Other   |            | 0.03097    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    57983 ave 57983 max 57983 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  115966 ave 115966 max 115966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115966
Ave neighs/atom = 57.983
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
36307.0346067239

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0