# 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 = 0.000343084 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 313.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  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) = 13.79 | 13.79 | 13.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -16099.085   -16099.085       -16180       -16180       313.15       313.15    36035.099    36035.099     2398.414     2398.414 
    1000   -16019.971   -16019.971    -16104.74    -16104.74    328.06371    328.06371    36384.132    36384.132     -3919.73     -3919.73 
Loop time of 68.0896 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.269 ns/day, 18.914 hours/ns, 14.687 timesteps/s
40.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.752     | 67.752     | 67.752     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045661   | 0.045661   | 0.045661   |   0.0 |  0.07
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.20995    | 0.20995    | 0.20995    |   0.0 |  0.31
Other   |            | 0.08196    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136000 ave 136000 max 136000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  272000 ave 272000 max 272000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272000
Ave neighs/atom = 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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -16019.971   -16019.971    -16104.74    -16104.74    328.06371    328.06371    36384.132    36384.132     -3919.73     -3919.73 
    2000   -16018.909   -16018.909   -16098.325   -16098.325     307.3499     307.3499    36338.611    36338.611   -354.97464   -354.97464 
Loop time of 65.7409 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.314 ns/day, 18.261 hours/ns, 15.211 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    | 65.366     | 65.366     | 65.366     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066452   | 0.066452   | 0.066452   |   0.0 |  0.10
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.29656    | 0.29656    | 0.29656    |   0.0 |  0.45
Other   |            | 0.01178    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4253 ave 4253 max 4253 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    131403 ave 131403 max 131403 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  262806 ave 262806 max 262806 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 262806
Ave neighs/atom = 131.403
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) = 13.79 | 13.79 | 13.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -16018.909   -16018.909   -16098.325   -16098.325     307.3499     307.3499    36338.611    36338.611   -354.97464   -354.97464 
    3000    -16024.14    -16024.14   -16101.026   -16101.026    297.55592    297.55592    36302.109    36302.109    703.74432    703.74432 
Loop time of 66.0484 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.308 ns/day, 18.347 hours/ns, 15.140 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    | 65.739     | 65.739     | 65.739     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026142   | 0.026142   | 0.026142   |   0.0 |  0.04
Output  | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 |   0.0 |  0.00
Modify  | 0.27183    | 0.27183    | 0.27183    |   0.0 |  0.41
Other   |            | 0.0118     |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4258 ave 4258 max 4258 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    131420 ave 131420 max 131420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  262840 ave 262840 max 262840 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 262840
Ave neighs/atom = 131.42
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) = 13.79 | 13.79 | 13.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -16024.14    -16024.14   -16101.026   -16101.026    297.55592    297.55592    36302.109    36302.109    703.74432    703.74432 
    4000   -16019.696   -16019.696   -16099.814   -16099.814     310.0656     310.0656    36282.878    36282.878    2061.1746    2061.1746 
Loop time of 73.1211 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.182 ns/day, 20.311 hours/ns, 13.676 timesteps/s
37.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.894     | 72.894     | 72.894     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046296   | 0.046296   | 0.046296   |   0.0 |  0.06
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.16903    | 0.16903    | 0.16903    |   0.0 |  0.23
Other   |            | 0.01181    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4275 ave 4275 max 4275 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    131614 ave 131614 max 131614 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  263228 ave 263228 max 263228 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263228
Ave neighs/atom = 131.614
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -16019.696   -16019.696   -16099.814   -16099.814     310.0656     310.0656    36282.878    36282.878    2061.1746    2061.1746 
    5000    -16020.04    -16020.04   -16101.531   -16101.531     315.3806     315.3806    36299.496    36299.496    978.85799    978.85799 
Loop time of 79.7744 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.083 ns/day, 22.160 hours/ns, 12.535 timesteps/s
34.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.459     | 79.459     | 79.459     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08611    | 0.08611    | 0.08611    |   0.0 |  0.11
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.21716    | 0.21716    | 0.21716    |   0.0 |  0.27
Other   |            | 0.01166    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4279 ave 4279 max 4279 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    131731 ave 131731 max 131731 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  263462 ave 263462 max 263462 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263462
Ave neighs/atom = 131.731
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 = 315.083777255721, Press = -597.100994015197
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    -16020.04    -16020.04   -16101.531   -16101.531     315.3806     315.3806    36299.496    36299.496    978.85799    978.85799 
    6000   -16020.747   -16020.747   -16100.849   -16100.849    310.00016    310.00016    36313.714    36313.714    316.07995    316.07995 
Loop time of 86.4764 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.999 ns/day, 24.021 hours/ns, 11.564 timesteps/s
32.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.118     | 86.118     | 86.118     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06688    | 0.06688    | 0.06688    |   0.0 |  0.08
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.25979    | 0.25979    | 0.25979    |   0.0 |  0.30
Other   |            | 0.0317     |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4263 ave 4263 max 4263 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    131735 ave 131735 max 131735 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  263470 ave 263470 max 263470 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263470
Ave neighs/atom = 131.735
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.785603934001, Press = -16.0044751166386
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -16020.747   -16020.747   -16100.849   -16100.849    310.00016    310.00016    36313.714    36313.714    316.07995    316.07995 
    7000   -16017.804   -16017.804   -16100.594   -16100.594    320.40586    320.40586    36305.972    36305.972    806.53581    806.53581 
Loop time of 81.7684 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.057 ns/day, 22.713 hours/ns, 12.230 timesteps/s
33.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.319     | 81.319     | 81.319     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10652    | 0.10652    | 0.10652    |   0.0 |  0.13
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.29105    | 0.29105    | 0.29105    |   0.0 |  0.36
Other   |            | 0.05176    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4269 ave 4269 max 4269 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    131617 ave 131617 max 131617 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  263234 ave 263234 max 263234 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263234
Ave neighs/atom = 131.617
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.016635702119, Press = -38.0344338059409
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -16017.804   -16017.804   -16100.594   -16100.594    320.40586    320.40586    36305.972    36305.972    806.53581    806.53581 
    8000   -16023.261   -16023.261   -16101.708   -16101.708    303.59876    303.59876    36348.206    36348.206   -1579.2473   -1579.2473 
Loop time of 76.0033 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.137 ns/day, 21.112 hours/ns, 13.157 timesteps/s
36.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.516     | 75.516     | 75.516     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086522   | 0.086522   | 0.086522   |   0.0 |  0.11
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.3693     | 0.3693     | 0.3693     |   0.0 |  0.49
Other   |            | 0.03161    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4303 ave 4303 max 4303 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    131668 ave 131668 max 131668 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  263336 ave 263336 max 263336 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263336
Ave neighs/atom = 131.668
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.937827296351, Press = -12.4875030493102
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -16023.261   -16023.261   -16101.708   -16101.708    303.59876    303.59876    36348.206    36348.206   -1579.2473   -1579.2473 
    9000   -16018.691   -16018.691   -16099.461   -16099.461    312.58837    312.58837    36347.812    36347.812   -1130.8376   -1130.8376 
Loop time of 65.6408 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.316 ns/day, 18.234 hours/ns, 15.234 timesteps/s
41.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.292     | 65.292     | 65.292     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065818   | 0.065818   | 0.065818   |   0.0 |  0.10
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.27151    | 0.27151    | 0.27151    |   0.0 |  0.41
Other   |            | 0.01143    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4292 ave 4292 max 4292 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    131429 ave 131429 max 131429 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  262858 ave 262858 max 262858 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 262858
Ave neighs/atom = 131.429
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.890219537122, Press = 7.26593004316358
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -16018.691   -16018.691   -16099.461   -16099.461    312.58837    312.58837    36347.812    36347.812   -1130.8376   -1130.8376 
   10000   -16018.801   -16018.801   -16101.885   -16101.885    321.54358    321.54358    36282.574    36282.574    1852.4037    1852.4037 
Loop time of 74.9888 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.152 ns/day, 20.830 hours/ns, 13.335 timesteps/s
36.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.659     | 74.659     | 74.659     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045973   | 0.045973   | 0.045973   |   0.0 |  0.06
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.25209    | 0.25209    | 0.25209    |   0.0 |  0.34
Other   |            | 0.03159    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4278 ave 4278 max 4278 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    131406 ave 131406 max 131406 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  262812 ave 262812 max 262812 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 262812
Ave neighs/atom = 131.406
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.149496127693, Press = -11.1811154250432
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -16018.801   -16018.801   -16101.885   -16101.885    321.54358    321.54358    36282.574    36282.574    1852.4037    1852.4037 
   11000   -16020.085   -16020.085   -16099.669   -16099.669     307.9968     307.9968    36356.853    36356.853   -1696.6263   -1696.6263 
Loop time of 72.8526 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.186 ns/day, 20.237 hours/ns, 13.726 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    | 72.585     | 72.585     | 72.585     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046174   | 0.046174   | 0.046174   |   0.0 |  0.06
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.17184    | 0.17184    | 0.17184    |   0.0 |  0.24
Other   |            | 0.05003    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4275 ave 4275 max 4275 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    131838 ave 131838 max 131838 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  263676 ave 263676 max 263676 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263676
Ave neighs/atom = 131.838
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.373762486361, Press = -6.84918550664276
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -16020.085   -16020.085   -16099.669   -16099.669     307.9968     307.9968    36356.853    36356.853   -1696.6263   -1696.6263 
   12000   -16024.249   -16024.249   -16103.648   -16103.648     307.2835     307.2835    36325.496    36325.496   -777.12667   -777.12667 
Loop time of 71.6233 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.206 ns/day, 19.895 hours/ns, 13.962 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    | 71.256     | 71.256     | 71.256     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086083   | 0.086083   | 0.086083   |   0.0 |  0.12
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.24879    | 0.24879    | 0.24879    |   0.0 |  0.35
Other   |            | 0.03224    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4241 ave 4241 max 4241 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    131358 ave 131358 max 131358 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  262716 ave 262716 max 262716 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 262716
Ave neighs/atom = 131.358
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.193208757714, Press = -3.19887705519322
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -16024.249   -16024.249   -16103.648   -16103.648     307.2835     307.2835    36325.496    36325.496   -777.12667   -777.12667 
   13000   -16019.504   -16019.504   -16099.927   -16099.927    311.24422    311.24422    36283.715    36283.715    2311.6313    2311.6313 
Loop time of 69.9023 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.236 ns/day, 19.417 hours/ns, 14.306 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    | 69.573     | 69.573     | 69.573     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066179   | 0.066179   | 0.066179   |   0.0 |  0.09
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.23182    | 0.23182    | 0.23182    |   0.0 |  0.33
Other   |            | 0.03173    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4283 ave 4283 max 4283 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    131625 ave 131625 max 131625 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  263250 ave 263250 max 263250 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263250
Ave neighs/atom = 131.625
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.134644438655, Press = -3.39575904984432
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -16019.504   -16019.504   -16099.927   -16099.927    311.24422    311.24422    36283.715    36283.715    2311.6313    2311.6313 
   14000   -16019.684   -16019.684   -16101.209   -16101.209    315.51188    315.51188    36283.003    36283.003    1900.4559    1900.4559 
Loop time of 68.1931 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.267 ns/day, 18.943 hours/ns, 14.664 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    | 67.913     | 67.913     | 67.913     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046011   | 0.046011   | 0.046011   |   0.0 |  0.07
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.22202    | 0.22202    | 0.22202    |   0.0 |  0.33
Other   |            | 0.0117     |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4317 ave 4317 max 4317 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    131707 ave 131707 max 131707 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  263414 ave 263414 max 263414 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263414
Ave neighs/atom = 131.707
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.155631308334, Press = -1.50536495458375
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -16019.684   -16019.684   -16101.209   -16101.209    315.51188    315.51188    36283.003    36283.003    1900.4559    1900.4559 
   15000    -16020.71    -16020.71   -16101.821   -16101.821    313.91057    313.91057    36340.339    36340.339    -1204.496    -1204.496 
Loop time of 68.8822 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.254 ns/day, 19.134 hours/ns, 14.518 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    | 68.553     | 68.553     | 68.553     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04607    | 0.04607    | 0.04607    |   0.0 |  0.07
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.25125    | 0.25125    | 0.25125    |   0.0 |  0.36
Other   |            | 0.03148    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4326 ave 4326 max 4326 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    131734 ave 131734 max 131734 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  263468 ave 263468 max 263468 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263468
Ave neighs/atom = 131.734
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.340062868967, Press = -3.28900127783336
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -16020.71    -16020.71   -16101.821   -16101.821    313.91057    313.91057    36340.339    36340.339    -1204.496    -1204.496 
   16000   -16023.165   -16023.165   -16102.295   -16102.295    306.24131    306.24131     36388.74     36388.74    -3817.359    -3817.359 
Loop time of 68.8707 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.255 ns/day, 19.131 hours/ns, 14.520 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    | 68.482     | 68.482     | 68.482     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045732   | 0.045732   | 0.045732   |   0.0 |  0.07
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.3118     | 0.3118     | 0.3118     |   0.0 |  0.45
Other   |            | 0.03148    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4239 ave 4239 max 4239 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    131430 ave 131430 max 131430 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  262860 ave 262860 max 262860 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 262860
Ave neighs/atom = 131.43
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.177994592762, Press = 1.64402830741512
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -16023.165   -16023.165   -16102.295   -16102.295    306.24131    306.24131     36388.74     36388.74    -3817.359    -3817.359 
   17000   -16018.712   -16018.712   -16100.269   -16100.269    315.63552    315.63552    36301.782    36301.782    1221.6542    1221.6542 
Loop time of 80.4803 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.074 ns/day, 22.356 hours/ns, 12.425 timesteps/s
34.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.064     | 80.064     | 80.064     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11614    | 0.11614    | 0.11614    |   0.0 |  0.14
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.20846    | 0.20846    | 0.20846    |   0.0 |  0.26
Other   |            | 0.09155    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4258 ave 4258 max 4258 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    131288 ave 131288 max 131288 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  262576 ave 262576 max 262576 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 262576
Ave neighs/atom = 131.288
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.14343653891, Press = -1.32366830403716
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -16018.712   -16018.712   -16100.269   -16100.269    315.63552    315.63552    36301.782    36301.782    1221.6542    1221.6542 
   18000   -16021.024   -16021.024   -16102.621   -16102.621    315.78952    315.78952    36328.221    36328.221   -589.68528   -589.68528 
Loop time of 85.4755 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.011 ns/day, 23.743 hours/ns, 11.699 timesteps/s
32.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.987     | 84.987     | 84.987     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09636    | 0.09636    | 0.09636    |   0.0 |  0.11
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.38013    | 0.38013    | 0.38013    |   0.0 |  0.44
Other   |            | 0.01153    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4297 ave 4297 max 4297 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    131706 ave 131706 max 131706 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  263412 ave 263412 max 263412 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263412
Ave neighs/atom = 131.706
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.230718109394, Press = -1.98002651048143
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -16021.024   -16021.024   -16102.621   -16102.621    315.78952    315.78952    36328.221    36328.221   -589.68528   -589.68528 
   19000   -16020.622   -16020.622   -16100.937   -16100.937    310.82539    310.82539    36343.021    36343.021   -1170.7393   -1170.7393 
Loop time of 81.7209 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.057 ns/day, 22.700 hours/ns, 12.237 timesteps/s
33.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.214     | 81.214     | 81.214     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20621    | 0.20621    | 0.20621    |   0.0 |  0.25
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.2695     | 0.2695     | 0.2695     |   0.0 |  0.33
Other   |            | 0.03149    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4241 ave 4241 max 4241 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    131572 ave 131572 max 131572 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  263144 ave 263144 max 263144 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263144
Ave neighs/atom = 131.572
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.382625540883, Press = -2.43388220547902
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -16020.622   -16020.622   -16100.937   -16100.937    310.82539    310.82539    36343.021    36343.021   -1170.7393   -1170.7393 
   20000   -16022.295   -16022.295   -16102.583   -16102.583    310.72359    310.72359     36266.69     36266.69    2572.0637    2572.0637 
Loop time of 75.8481 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.139 ns/day, 21.069 hours/ns, 13.184 timesteps/s
35.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.558     | 75.558     | 75.558     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066113   | 0.066113   | 0.066113   |   0.0 |  0.09
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.18945    | 0.18945    | 0.18945    |   0.0 |  0.25
Other   |            | 0.03481    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4277 ave 4277 max 4277 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    131416 ave 131416 max 131416 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  262832 ave 262832 max 262832 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 262832
Ave neighs/atom = 131.416
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.321825086434, Press = 3.94712984153619
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -16022.295   -16022.295   -16102.583   -16102.583    310.72359    310.72359     36266.69     36266.69    2572.0637    2572.0637 
   21000     -16018.3     -16018.3   -16100.207   -16100.207     316.9871     316.9871    36279.342    36279.342    2262.3072    2262.3072 
Loop time of 67.2541 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.285 ns/day, 18.682 hours/ns, 14.869 timesteps/s
40.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.845     | 66.845     | 66.845     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025985   | 0.025985   | 0.025985   |   0.0 |  0.04
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.31117    | 0.31117    | 0.31117    |   0.0 |  0.46
Other   |            | 0.07168    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4303 ave 4303 max 4303 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    131896 ave 131896 max 131896 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  263792 ave 263792 max 263792 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263792
Ave neighs/atom = 131.896
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.34939962108, Press = -4.04584892523632
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000     -16018.3     -16018.3   -16100.207   -16100.207     316.9871     316.9871    36279.342    36279.342    2262.3072    2262.3072 
   22000   -16020.041   -16020.041   -16102.357   -16102.357    318.56915    318.56915    36337.612    36337.612   -927.00594   -927.00594 
Loop time of 63.6056 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.358 ns/day, 17.668 hours/ns, 15.722 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    | 63.205     | 63.205     | 63.205     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066029   | 0.066029   | 0.066029   |   0.0 |  0.10
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.30306    | 0.30306    | 0.30306    |   0.0 |  0.48
Other   |            | 0.0316     |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4284 ave 4284 max 4284 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    131732 ave 131732 max 131732 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  263464 ave 263464 max 263464 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263464
Ave neighs/atom = 131.732
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.313686682578, Press = -1.42947842662245
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -16020.041   -16020.041   -16102.357   -16102.357    318.56915    318.56915    36337.612    36337.612   -927.00594   -927.00594 
   23000   -16023.093   -16023.093   -16105.237   -16105.237    317.90705    317.90705     36280.49     36280.49    1373.8862    1373.8862 
Loop time of 63.2654 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.366 ns/day, 17.574 hours/ns, 15.806 timesteps/s
42.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.999     | 62.999     | 62.999     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052756   | 0.052756   | 0.052756   |   0.0 |  0.08
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.18192    | 0.18192    | 0.18192    |   0.0 |  0.29
Other   |            | 0.0316     |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4287 ave 4287 max 4287 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    131516 ave 131516 max 131516 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  263032 ave 263032 max 263032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263032
Ave neighs/atom = 131.516
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.298884615238, Press = -0.786672966604834
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -16023.093   -16023.093   -16105.237   -16105.237    317.90705    317.90705     36280.49     36280.49    1373.8862    1373.8862 
   24000   -16019.514   -16019.514   -16101.294   -16101.294    316.49649    316.49649    36319.286    36319.286   -17.920684   -17.920684 
Loop time of 63.8675 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.353 ns/day, 17.741 hours/ns, 15.657 timesteps/s
42.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.588     | 63.588     | 63.588     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066016   | 0.066016   | 0.066016   |   0.0 |  0.10
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.15638    | 0.15638    | 0.15638    |   0.0 |  0.24
Other   |            | 0.05733    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4271 ave 4271 max 4271 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    131980 ave 131980 max 131980 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  263960 ave 263960 max 263960 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263960
Ave neighs/atom = 131.98
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.139835538402, Press = -1.90687075877751
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -16019.514   -16019.514   -16101.294   -16101.294    316.49649    316.49649    36319.286    36319.286   -17.920684   -17.920684 
   25000   -16022.188   -16022.188    -16101.23    -16101.23    305.89992    305.89992     36370.09     36370.09   -2726.3135   -2726.3135 
Loop time of 72.1642 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.197 ns/day, 20.046 hours/ns, 13.857 timesteps/s
37.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.876     | 71.876     | 71.876     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10277    | 0.10277    | 0.10277    |   0.0 |  0.14
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.17342    | 0.17342    | 0.17342    |   0.0 |  0.24
Other   |            | 0.01174    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4252 ave 4252 max 4252 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    131630 ave 131630 max 131630 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  263260 ave 263260 max 263260 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263260
Ave neighs/atom = 131.63
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.099429961576, Press = -1.37800631547949
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -16022.188   -16022.188    -16101.23    -16101.23    305.89992    305.89992     36370.09     36370.09   -2726.3135   -2726.3135 
   26000   -16019.539   -16019.539   -16100.682   -16100.682    314.03363    314.03363    36286.183    36286.183      1874.23      1874.23 
Loop time of 73.3063 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.179 ns/day, 20.363 hours/ns, 13.641 timesteps/s
36.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.005     | 73.005     | 73.005     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10607    | 0.10607    | 0.10607    |   0.0 |  0.14
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.1638     | 0.1638     | 0.1638     |   0.0 |  0.22
Other   |            | 0.03183    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4266 ave 4266 max 4266 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    131388 ave 131388 max 131388 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  262776 ave 262776 max 262776 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 262776
Ave neighs/atom = 131.388
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.018374811162, Press = 1.09099821323953
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -16019.539   -16019.539   -16100.682   -16100.682    314.03363    314.03363    36286.183    36286.183      1874.23      1874.23 
   27000   -16019.884   -16019.884    -16101.64    -16101.64    316.40487    316.40487    36338.804    36338.804   -979.95147   -979.95147 
Loop time of 69.0382 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.251 ns/day, 19.177 hours/ns, 14.485 timesteps/s
38.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.687     | 68.687     | 68.687     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085761   | 0.085761   | 0.085761   |   0.0 |  0.12
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.25377    | 0.25377    | 0.25377    |   0.0 |  0.37
Other   |            | 0.01168    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4314 ave 4314 max 4314 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    131705 ave 131705 max 131705 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  263410 ave 263410 max 263410 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263410
Ave neighs/atom = 131.705
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.99672073449, Press = -2.78299933767428
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -16019.884   -16019.884    -16101.64    -16101.64    316.40487    316.40487    36338.804    36338.804   -979.95147   -979.95147 
   28000    -16019.55    -16019.55   -16100.492   -16100.492    313.25256    313.25256    36326.238    36326.238   -53.169649   -53.169649 
Loop time of 69.6683 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.240 ns/day, 19.352 hours/ns, 14.354 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.307     | 69.307     | 69.307     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045869   | 0.045869   | 0.045869   |   0.0 |  0.07
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.26362    | 0.26362    | 0.26362    |   0.0 |  0.38
Other   |            | 0.05183    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4290 ave 4290 max 4290 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    131479 ave 131479 max 131479 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  262958 ave 262958 max 262958 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 262958
Ave neighs/atom = 131.479
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.012896079624, Press = 1.33192087991908
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000    -16019.55    -16019.55   -16100.492   -16100.492    313.25256    313.25256    36326.238    36326.238   -53.169649   -53.169649 
   29000   -16021.395   -16021.395   -16101.209   -16101.209    308.89017    308.89017     36308.86     36308.86    513.84462    513.84462 
Loop time of 68.7687 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.256 ns/day, 19.102 hours/ns, 14.541 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    | 68.516     | 68.516     | 68.516     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085949   | 0.085949   | 0.085949   |   0.0 |  0.12
Output  | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 |   0.0 |  0.00
Modify  | 0.1347     | 0.1347     | 0.1347     |   0.0 |  0.20
Other   |            | 0.03168    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4275 ave 4275 max 4275 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    131539 ave 131539 max 131539 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  263078 ave 263078 max 263078 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263078
Ave neighs/atom = 131.539
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.106747514307, Press = 0.585573822151978
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -16021.395   -16021.395   -16101.209   -16101.209    308.89017    308.89017     36308.86     36308.86    513.84462    513.84462 
   30000   -16017.756   -16017.756    -16099.65    -16099.65    316.93943    316.93943    36308.429    36308.429    1003.3672    1003.3672 
Loop time of 66.4964 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.299 ns/day, 18.471 hours/ns, 15.038 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    | 66.126     | 66.126     | 66.126     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12542    | 0.12542    | 0.12542    |   0.0 |  0.19
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.21317    | 0.21317    | 0.21317    |   0.0 |  0.32
Other   |            | 0.03157    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4261 ave 4261 max 4261 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    131663 ave 131663 max 131663 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  263326 ave 263326 max 263326 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263326
Ave neighs/atom = 131.663
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.168297456334, Press = -0.37468541323063
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -16017.756   -16017.756    -16099.65    -16099.65    316.93943    316.93943    36308.429    36308.429    1003.3672    1003.3672 
   31000   -16020.708   -16020.708   -16101.453   -16101.453    312.49096    312.49096    36333.654    36333.654   -779.65023   -779.65023 
Loop time of 64.8558 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.332 ns/day, 18.015 hours/ns, 15.419 timesteps/s
40.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.613     | 64.613     | 64.613     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046822   | 0.046822   | 0.046822   |   0.0 |  0.07
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.17347    | 0.17347    | 0.17347    |   0.0 |  0.27
Other   |            | 0.02246    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4281 ave 4281 max 4281 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    131620 ave 131620 max 131620 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  263240 ave 263240 max 263240 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263240
Ave neighs/atom = 131.62
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.175946861919, Press = -2.3492631410897
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -16020.708   -16020.708   -16101.453   -16101.453    312.49096    312.49096    36333.654    36333.654   -779.65023   -779.65023 
   32000   -16020.738   -16020.738   -16101.261   -16101.261    311.62917    311.62917    36326.103    36326.103   -311.17041   -311.17041 
Loop time of 64.8069 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.333 ns/day, 18.002 hours/ns, 15.430 timesteps/s
41.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.5       | 64.5       | 64.5       |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12555    | 0.12555    | 0.12555    |   0.0 |  0.19
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.16951    | 0.16951    | 0.16951    |   0.0 |  0.26
Other   |            | 0.01156    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4243 ave 4243 max 4243 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    131507 ave 131507 max 131507 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  263014 ave 263014 max 263014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263014
Ave neighs/atom = 131.507
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
36319.1856477056

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0