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

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

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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 4.08964262008667*${_u_distance}
variable latticeconst_converted equal 4.08964262008667*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.08964262008667
Lattice spacing in x,y,z = 4.08964 4.08964 4.08964
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.8964 40.8964 40.8964)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.0205021 secs

variable mass_converted equal 107.8682*${_u_mass}
variable mass_converted equal 107.8682*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_ZhouJohnsonWadley_2004_Ag__MO_947112899505_005
pair_coeff    * * Ag
mass          1 ${mass_converted}
mass          1 107.8682

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 68399.9957062992    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 68399.9957062992/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 68399.9957062992/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 68399.9957062992/(1*1*${_u_distance})
variable      V0_metal equal 68399.9957062992/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 68399.9957062992*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 68399.9957062992 Angstroms^3

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

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

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

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

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

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

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

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.46629
  ghost atom cutoff = 8.46629
  binsize = 4.23315, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.46629
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -11248.466   -11248.466   -11399.998   -11399.998       293.15       293.15    68399.996    68399.996    2366.3044    2366.3044 
    1000   -11076.708   -11076.708   -11233.611   -11233.611    303.53974    303.53974    69963.788    69963.788   -602.74029   -602.74029 
Loop time of 31.0087 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.786 ns/day, 8.614 hours/ns, 32.249 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    | 30.275     | 30.275     | 30.275     |   0.0 | 97.63
Neigh   | 0.062928   | 0.062928   | 0.062928   |   0.0 |  0.20
Comm    | 0.1315     | 0.1315     | 0.1315     |   0.0 |  0.42
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.50387    | 0.50387    | 0.50387    |   0.0 |  1.62
Other   |            | 0.03503    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8148 ave 8148 max 8148 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  562604 ave 562604 max 562604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562604
Ave neighs/atom = 140.651
Neighbor list builds = 1
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -11076.708   -11076.708   -11233.611   -11233.611    303.53974    303.53974    69963.788    69963.788   -602.74029   -602.74029 
    2000   -11097.125   -11097.125   -11245.604   -11245.604    287.24281    287.24281    69824.041    69824.041   -133.57795   -133.57795 
Loop time of 32.1243 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.690 ns/day, 8.923 hours/ns, 31.129 timesteps/s
36.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.576     | 31.576     | 31.576     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12726    | 0.12726    | 0.12726    |   0.0 |  0.40
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.35906    | 0.35906    | 0.35906    |   0.0 |  1.12
Other   |            | 0.0619     |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8149 ave 8149 max 8149 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  562520 ave 562520 max 562520 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562520
Ave neighs/atom = 140.63
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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -11097.125   -11097.125   -11245.604   -11245.604    287.24281    287.24281    69824.041    69824.041   -133.57795   -133.57795 
    3000   -11084.893   -11084.893   -11237.793   -11237.793    295.79582    295.79582    69824.796    69824.796    810.93591    810.93591 
Loop time of 32.3441 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.671 ns/day, 8.984 hours/ns, 30.918 timesteps/s
35.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.513     | 31.513     | 31.513     |   0.0 | 97.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25221    | 0.25221    | 0.25221    |   0.0 |  0.78
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.51798    | 0.51798    | 0.51798    |   0.0 |  1.60
Other   |            | 0.06133    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8165 ave 8165 max 8165 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  562008 ave 562008 max 562008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562008
Ave neighs/atom = 140.502
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -11084.893   -11084.893   -11237.793   -11237.793    295.79582    295.79582    69824.796    69824.796    810.93591    810.93591 
    4000   -11094.328   -11094.328   -11242.692   -11242.692    287.01996    287.01996    69768.023    69768.023    997.05793    997.05793 
Loop time of 30.9017 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.796 ns/day, 8.584 hours/ns, 32.361 timesteps/s
37.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.293     | 30.293     | 30.293     |   0.0 | 98.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072022   | 0.072022   | 0.072022   |   0.0 |  0.23
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.475      | 0.475      | 0.475      |   0.0 |  1.54
Other   |            | 0.06148    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8175 ave 8175 max 8175 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  562358 ave 562358 max 562358 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562358
Ave neighs/atom = 140.589
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -11094.328   -11094.328   -11242.692   -11242.692    287.01996    287.01996    69768.023    69768.023    997.05793    997.05793 
    5000   -11086.468   -11086.468   -11239.243   -11239.243    295.55381    295.55381    69878.374    69878.374   -159.00964   -159.00964 
Loop time of 29.6655 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.912 ns/day, 8.240 hours/ns, 33.709 timesteps/s
38.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.035     | 29.035     | 29.035     |   0.0 | 97.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23209    | 0.23209    | 0.23209    |   0.0 |  0.78
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.31716    | 0.31716    | 0.31716    |   0.0 |  1.07
Other   |            | 0.08123    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8182 ave 8182 max 8182 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  562204 ave 562204 max 562204 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562204
Ave neighs/atom = 140.551
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 = 294.986923861815, Press = 66.0479976254145
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -11086.468   -11086.468   -11239.243   -11239.243    295.55381    295.55381    69878.374    69878.374   -159.00964   -159.00964 
    6000   -11093.022   -11093.022   -11244.303   -11244.303    292.66201    292.66201    69869.534    69869.534   -675.42171   -675.42171 
Loop time of 30.771 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.808 ns/day, 8.548 hours/ns, 32.498 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    | 30.081     | 30.081     | 30.081     |   0.0 | 97.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20243    | 0.20243    | 0.20243    |   0.0 |  0.66
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.41595    | 0.41595    | 0.41595    |   0.0 |  1.35
Other   |            | 0.07135    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8161 ave 8161 max 8161 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  562128 ave 562128 max 562128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562128
Ave neighs/atom = 140.532
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.784234062424, Press = 6.37380374682536
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -11093.022   -11093.022   -11244.303   -11244.303    292.66201    292.66201    69869.534    69869.534   -675.42171   -675.42171 
    7000   -11088.738   -11088.738   -11241.181   -11241.181    294.91104    294.91104    69889.506    69889.506    -517.4561    -517.4561 
Loop time of 29.7023 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.909 ns/day, 8.251 hours/ns, 33.667 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    | 29.073     | 29.073     | 29.073     |   0.0 | 97.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13166    | 0.13166    | 0.13166    |   0.0 |  0.44
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.41608    | 0.41608    | 0.41608    |   0.0 |  1.40
Other   |            | 0.08134    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8161 ave 8161 max 8161 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  561706 ave 561706 max 561706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561706
Ave neighs/atom = 140.427
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 = 293.125666241109, Press = -7.48194753475775
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -11088.738   -11088.738   -11241.181   -11241.181    294.91104    294.91104    69889.506    69889.506    -517.4561    -517.4561 
    8000   -11090.516   -11090.516   -11241.357   -11241.357    291.81365    291.81365    69939.123    69939.123   -1286.5912   -1286.5912 
Loop time of 29.8359 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.896 ns/day, 8.288 hours/ns, 33.517 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    | 29.179     | 29.179     | 29.179     |   0.0 | 97.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15255    | 0.15255    | 0.15255    |   0.0 |  0.51
Output  | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 |   0.0 |  0.00
Modify  | 0.42339    | 0.42339    | 0.42339    |   0.0 |  1.42
Other   |            | 0.08125    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8166 ave 8166 max 8166 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  562040 ave 562040 max 562040 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562040
Ave neighs/atom = 140.51
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 = 293.394330077963, Press = -11.2499604209907
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -11090.516   -11090.516   -11241.357   -11241.357    291.81365    291.81365    69939.123    69939.123   -1286.5912   -1286.5912 
    9000   -11087.228   -11087.228   -11239.535   -11239.535    294.64798    294.64798    69936.918    69936.918   -1077.6264   -1077.6264 
Loop time of 30.5052 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.832 ns/day, 8.474 hours/ns, 32.781 timesteps/s
38.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.813     | 29.813     | 29.813     |   0.0 | 97.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15211    | 0.15211    | 0.15211    |   0.0 |  0.50
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.4633     | 0.4633     | 0.4633     |   0.0 |  1.52
Other   |            | 0.07695    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8166 ave 8166 max 8166 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  561762 ave 561762 max 561762 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561762
Ave neighs/atom = 140.44
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 = 292.945447433859, Press = 7.77267352098236
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -11087.228   -11087.228   -11239.535   -11239.535    294.64798    294.64798    69936.918    69936.918   -1077.6264   -1077.6264 
   10000   -11088.417   -11088.417   -11243.587   -11243.587    300.18589    300.18589     69834.87     69834.87    34.538622    34.538622 
Loop time of 30.0949 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.871 ns/day, 8.360 hours/ns, 33.228 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    | 29.476     | 29.476     | 29.476     |   0.0 | 97.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15223    | 0.15223    | 0.15223    |   0.0 |  0.51
Output  | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 |   0.0 |  0.00
Modify  | 0.40434    | 0.40434    | 0.40434    |   0.0 |  1.34
Other   |            | 0.06171    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8160 ave 8160 max 8160 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  561914 ave 561914 max 561914 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561914
Ave neighs/atom = 140.478
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 = 293.021320324358, Press = -1.29724728594999
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -11088.417   -11088.417   -11243.587   -11243.587    300.18589    300.18589     69834.87     69834.87    34.538622    34.538622 
   11000   -11088.833   -11088.833   -11242.115   -11242.115    296.53571    296.53571    69871.864    69871.864   -381.32639   -381.32639 
Loop time of 29.765 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.903 ns/day, 8.268 hours/ns, 33.596 timesteps/s
39.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.266     | 29.266     | 29.266     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11227    | 0.11227    | 0.11227    |   0.0 |  0.38
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.36516    | 0.36516    | 0.36516    |   0.0 |  1.23
Other   |            | 0.02121    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8175 ave 8175 max 8175 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  562000 ave 562000 max 562000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562000
Ave neighs/atom = 140.5
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 = 293.050559774417, Press = 5.015383184033
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -11088.833   -11088.833   -11242.115   -11242.115    296.53571    296.53571    69871.864    69871.864   -381.32639   -381.32639 
   12000   -11089.531   -11089.531   -11241.146   -11241.146    293.30808    293.30808     69787.73     69787.73    958.45736    958.45736 
Loop time of 29.9694 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.883 ns/day, 8.325 hours/ns, 33.367 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    | 29.354     | 29.354     | 29.354     |   0.0 | 97.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15177    | 0.15177    | 0.15177    |   0.0 |  0.51
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.44218    | 0.44218    | 0.44218    |   0.0 |  1.48
Other   |            | 0.02113    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8163 ave 8163 max 8163 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  561952 ave 561952 max 561952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561952
Ave neighs/atom = 140.488
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.019104582384, Press = -1.23317063919552
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -11089.531   -11089.531   -11241.146   -11241.146    293.30808    293.30808     69787.73     69787.73    958.45736    958.45736 
   13000   -11088.074   -11088.074   -11243.025   -11243.025    299.76272    299.76272    69790.914    69790.914     698.1282     698.1282 
Loop time of 30.1593 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.865 ns/day, 8.378 hours/ns, 33.157 timesteps/s
38.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.444     | 29.444     | 29.444     |   0.0 | 97.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17172    | 0.17172    | 0.17172    |   0.0 |  0.57
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.48259    | 0.48259    | 0.48259    |   0.0 |  1.60
Other   |            | 0.06139    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8182 ave 8182 max 8182 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  562196 ave 562196 max 562196 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562196
Ave neighs/atom = 140.549
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.084073153289, Press = 0.850145560728173
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -11088.074   -11088.074   -11243.025   -11243.025    299.76272    299.76272    69790.914    69790.914     698.1282     698.1282 
   14000   -11091.466   -11091.466   -11242.627   -11242.627    292.43144    292.43144    69905.936    69905.936   -979.78808   -979.78808 
Loop time of 30.034 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.877 ns/day, 8.343 hours/ns, 33.296 timesteps/s
38.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.379     | 29.379     | 29.379     |   0.0 | 97.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15149    | 0.15149    | 0.15149    |   0.0 |  0.50
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.44262    | 0.44262    | 0.44262    |   0.0 |  1.47
Other   |            | 0.06122    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8156 ave 8156 max 8156 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  562258 ave 562258 max 562258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562258
Ave neighs/atom = 140.565
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 = 292.985194848321, Press = 0.380922377384314
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -11091.466   -11091.466   -11242.627   -11242.627    292.43144    292.43144    69905.936    69905.936   -979.78808   -979.78808 
   15000   -11090.494   -11090.494   -11242.114   -11242.114    293.31925    293.31925    69848.825    69848.825   -50.964518   -50.964518 
Loop time of 30.9882 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.788 ns/day, 8.608 hours/ns, 32.270 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    | 30.374     | 30.374     | 30.374     |   0.0 | 98.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11186    | 0.11186    | 0.11186    |   0.0 |  0.36
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.46043    | 0.46043    | 0.46043    |   0.0 |  1.49
Other   |            | 0.04162    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8182 ave 8182 max 8182 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  561854 ave 561854 max 561854 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561854
Ave neighs/atom = 140.464
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 = 293.05622165898, Press = -1.27386568511216
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -11090.494   -11090.494   -11242.114   -11242.114    293.31925    293.31925    69848.825    69848.825   -50.964518   -50.964518 
   16000   -11090.171   -11090.171   -11242.963   -11242.963    295.58559    295.58559    69754.751    69754.751    1185.9261    1185.9261 
Loop time of 30.0435 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.876 ns/day, 8.345 hours/ns, 33.285 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    | 29.408     | 29.408     | 29.408     |   0.0 | 97.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1316     | 0.1316     | 0.1316     |   0.0 |  0.44
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.46268    | 0.46268    | 0.46268    |   0.0 |  1.54
Other   |            | 0.0413     |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8169 ave 8169 max 8169 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  562180 ave 562180 max 562180 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562180
Ave neighs/atom = 140.545
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 = 292.993483276458, Press = 2.88133447210414
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -11090.171   -11090.171   -11242.963   -11242.963    295.58559    295.58559    69754.751    69754.751    1185.9261    1185.9261 
   17000   -11090.963   -11090.963   -11242.444   -11242.444    293.05045    293.05045    69812.996    69812.996     445.7578     445.7578 
Loop time of 30.7292 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.812 ns/day, 8.536 hours/ns, 32.542 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    | 30.021     | 30.021     | 30.021     |   0.0 | 97.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13141    | 0.13141    | 0.13141    |   0.0 |  0.43
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.49568    | 0.49568    | 0.49568    |   0.0 |  1.61
Other   |            | 0.08116    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8166 ave 8166 max 8166 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  562284 ave 562284 max 562284 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562284
Ave neighs/atom = 140.571
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.965322055916, Press = -1.25450691177849
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -11090.963   -11090.963   -11242.444   -11242.444    293.05045    293.05045    69812.996    69812.996     445.7578     445.7578 
   18000   -11085.734   -11085.734   -11241.509   -11241.509    301.35785    301.35785    69808.348    69808.348    630.50509    630.50509 
Loop time of 29.9285 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.887 ns/day, 8.313 hours/ns, 33.413 timesteps/s
38.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.404     | 29.404     | 29.404     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11152    | 0.11152    | 0.11152    |   0.0 |  0.37
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.37168    | 0.37168    | 0.37168    |   0.0 |  1.24
Other   |            | 0.04095    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8157 ave 8157 max 8157 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  562200 ave 562200 max 562200 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562200
Ave neighs/atom = 140.55
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.91062650814, Press = 1.26867741844688
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -11085.734   -11085.734   -11241.509   -11241.509    301.35785    301.35785    69808.348    69808.348    630.50509    630.50509 
   19000   -11084.579   -11084.579   -11239.812   -11239.812    300.30984    300.30984    69917.427    69917.427    -721.0378    -721.0378 
Loop time of 30.3532 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.846 ns/day, 8.431 hours/ns, 32.945 timesteps/s
37.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.719     | 29.719     | 29.719     |   0.0 | 97.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19168    | 0.19168    | 0.19168    |   0.0 |  0.63
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.38148    | 0.38148    | 0.38148    |   0.0 |  1.26
Other   |            | 0.06098    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8166 ave 8166 max 8166 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  562324 ave 562324 max 562324 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562324
Ave neighs/atom = 140.581
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.951048640953, Press = -0.657412160663598
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -11084.579   -11084.579   -11239.812   -11239.812    300.30984    300.30984    69917.427    69917.427    -721.0378    -721.0378 
   20000    -11093.44    -11093.44   -11245.097   -11245.097    293.39109    293.39109     69894.77     69894.77    -1063.277    -1063.277 
Loop time of 30.0733 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.873 ns/day, 8.354 hours/ns, 33.252 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    | 29.528     | 29.528     | 29.528     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091678   | 0.091678   | 0.091678   |   0.0 |  0.30
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.41231    | 0.41231    | 0.41231    |   0.0 |  1.37
Other   |            | 0.04113    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8159 ave 8159 max 8159 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  561934 ave 561934 max 561934 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561934
Ave neighs/atom = 140.483
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 = 292.986168831189, Press = -1.0673896465183
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000    -11093.44    -11093.44   -11245.097   -11245.097    293.39109    293.39109     69894.77     69894.77    -1063.277    -1063.277 
   21000   -11089.178   -11089.178   -11241.586   -11241.586    294.84401    294.84401    69803.047    69803.047    663.38168    663.38168 
Loop time of 28.71 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.009 ns/day, 7.975 hours/ns, 34.831 timesteps/s
40.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.245     | 28.245     | 28.245     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13176    | 0.13176    | 0.13176    |   0.0 |  0.46
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.2922     | 0.2922     | 0.2922     |   0.0 |  1.02
Other   |            | 0.04128    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8175 ave 8175 max 8175 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  561962 ave 561962 max 561962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561962
Ave neighs/atom = 140.49
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 = 293.009400296287, Press = 0.298683049397048
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -11089.178   -11089.178   -11241.586   -11241.586    294.84401    294.84401    69803.047    69803.047    663.38168    663.38168 
   22000   -11093.048   -11093.048   -11243.947   -11243.947    291.92472    291.92472    69790.941    69790.941    526.83117    526.83117 
Loop time of 28.5583 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.025 ns/day, 7.933 hours/ns, 35.016 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    | 27.85      | 27.85      | 27.85      |   0.0 | 97.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18077    | 0.18077    | 0.18077    |   0.0 |  0.63
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.50619    | 0.50619    | 0.50619    |   0.0 |  1.77
Other   |            | 0.02145    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8160 ave 8160 max 8160 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  562340 ave 562340 max 562340 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562340
Ave neighs/atom = 140.585
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 = 293.061519012522, Press = -1.24944105827287
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -11093.048   -11093.048   -11243.947   -11243.947    291.92472    291.92472    69790.941    69790.941    526.83117    526.83117 
   23000   -11088.857   -11088.857   -11240.781   -11240.781    293.90844    293.90844    69966.513    69966.513   -1547.8775   -1547.8775 
Loop time of 28.8787 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.992 ns/day, 8.022 hours/ns, 34.628 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    | 28.348     | 28.348     | 28.348     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11154    | 0.11154    | 0.11154    |   0.0 |  0.39
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.37818    | 0.37818    | 0.37818    |   0.0 |  1.31
Other   |            | 0.04118    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8170 ave 8170 max 8170 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  562072 ave 562072 max 562072 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562072
Ave neighs/atom = 140.518
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 = 293.034967844464, Press = -0.297265954115109
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -11088.857   -11088.857   -11240.781   -11240.781    293.90844    293.90844    69966.513    69966.513   -1547.8775   -1547.8775 
   24000     -11091.8     -11091.8   -11242.591   -11242.591    291.71358    291.71358    69800.685    69800.685    617.81172    617.81172 
Loop time of 28.1936 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.065 ns/day, 7.832 hours/ns, 35.469 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    | 27.589     | 27.589     | 27.589     |   0.0 | 97.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11137    | 0.11137    | 0.11137    |   0.0 |  0.40
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.43231    | 0.43231    | 0.43231    |   0.0 |  1.53
Other   |            | 0.06101    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8154 ave 8154 max 8154 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  561836 ave 561836 max 561836 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561836
Ave neighs/atom = 140.459
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 = 293.077873464553, Press = 0.636759358991374
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000     -11091.8     -11091.8   -11242.591   -11242.591    291.71358    291.71358    69800.685    69800.685    617.81172    617.81172 
   25000   -11088.206   -11088.206   -11239.424   -11239.424    292.54181    292.54181     69821.57     69821.57    629.50932    629.50932 
Loop time of 30.1642 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.864 ns/day, 8.379 hours/ns, 33.152 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    | 29.446     | 29.446     | 29.446     |   0.0 | 97.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11268    | 0.11268    | 0.11268    |   0.0 |  0.37
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.57414    | 0.57414    | 0.57414    |   0.0 |  1.90
Other   |            | 0.03143    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8164 ave 8164 max 8164 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  562520 ave 562520 max 562520 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562520
Ave neighs/atom = 140.63
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 = 293.08065149978, Press = -1.3298374769217
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -11088.206   -11088.206   -11239.424   -11239.424    292.54181    292.54181     69821.57     69821.57    629.50932    629.50932 
   26000   -11092.588   -11092.588    -11244.49    -11244.49    293.86532    293.86532    69885.411    69885.411   -788.94616   -788.94616 
Loop time of 34.1657 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.529 ns/day, 9.490 hours/ns, 29.269 timesteps/s
34.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.406     | 33.406     | 33.406     |   0.0 | 97.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11266    | 0.11266    | 0.11266    |   0.0 |  0.33
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.54507    | 0.54507    | 0.54507    |   0.0 |  1.60
Other   |            | 0.1016     |            |       |  0.30

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8151 ave 8151 max 8151 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  562288 ave 562288 max 562288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562288
Ave neighs/atom = 140.572
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 = 293.078545786475, Press = -0.655272503898149
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -11092.588   -11092.588    -11244.49    -11244.49    293.86532    293.86532    69885.411    69885.411   -788.94616   -788.94616 
   27000   -11089.275   -11089.275   -11243.183   -11243.183    297.74399    297.74399    69838.254    69838.254    18.254616    18.254616 
Loop time of 33.6371 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.569 ns/day, 9.344 hours/ns, 29.729 timesteps/s
34.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.958     | 32.958     | 32.958     |   0.0 | 97.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21261    | 0.21261    | 0.21261    |   0.0 |  0.63
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.40425    | 0.40425    | 0.40425    |   0.0 |  1.20
Other   |            | 0.06176    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8158 ave 8158 max 8158 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  561908 ave 561908 max 561908 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561908
Ave neighs/atom = 140.477
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 = 293.079950922115, Press = 1.17329224551028
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -11089.275   -11089.275   -11243.183   -11243.183    297.74399    297.74399    69838.254    69838.254    18.254616    18.254616 
   28000   -11093.266   -11093.266   -11242.056   -11242.056    287.84556    287.84556    69849.535    69849.535   -6.6018907   -6.6018907 
Loop time of 31.6882 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.727 ns/day, 8.802 hours/ns, 31.558 timesteps/s
36.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.171     | 31.171     | 31.171     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091703   | 0.091703   | 0.091703   |   0.0 |  0.29
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.38441    | 0.38441    | 0.38441    |   0.0 |  1.21
Other   |            | 0.04137    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8170 ave 8170 max 8170 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  562066 ave 562066 max 562066 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562066
Ave neighs/atom = 140.517
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.000530594593, Press = -2.40845206558334
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -11093.266   -11093.266   -11242.056   -11242.056    287.84556    287.84556    69849.535    69849.535   -6.6018907   -6.6018907 
   29000   -11092.513   -11092.513   -11241.856   -11241.856    288.91307    288.91307    69856.697    69856.697    -186.5156    -186.5156 
Loop time of 30.9343 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.793 ns/day, 8.593 hours/ns, 32.327 timesteps/s
37.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.338     | 30.338     | 30.338     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13196    | 0.13196    | 0.13196    |   0.0 |  0.43
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.42526    | 0.42526    | 0.42526    |   0.0 |  1.37
Other   |            | 0.03871    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8181 ave 8181 max 8181 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  562194 ave 562194 max 562194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562194
Ave neighs/atom = 140.548
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
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
69848.2206184767

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0