# 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 4.086000084877014*${_u_distance}
variable latticeconst_converted equal 4.086000084877014*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.08600008487701
Lattice spacing in x,y,z = 4.086 4.086 4.086
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.86 40.86 40.86)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000457048 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_AcklandTichyVitek_1987v2_Ag__MO_055919219575_000
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 68217.392307166    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 68217.392307166/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 68217.392307166/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 68217.392307166/(1*1*${_u_distance})
variable      V0_metal equal 68217.392307166/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 68217.392307166*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 68217.392307166 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.00431
  ghost atom cutoff = 7.00431
  binsize = 3.50215, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.00431
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -11697.567   -11697.567   -11869.776   -11869.776       333.15       333.15    68217.392    68217.392    2696.8658    2696.8658 
    1000   -11517.367   -11517.367   -11694.885   -11694.885    343.42121    343.42121     70033.29     70033.29   -474.88321   -474.88321 
Loop time of 16.8272 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.135 ns/day, 4.674 hours/ns, 59.428 timesteps/s
35.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.1       | 16.1       | 16.1       |   0.0 | 95.68
Neigh   | 0.029914   | 0.029914   | 0.029914   |   0.0 |  0.18
Comm    | 0.21843    | 0.21843    | 0.21843    |   0.0 |  1.30
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 0.39835    | 0.39835    | 0.39835    |   0.0 |  2.37
Other   |            | 0.08044    |            |       |  0.48

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  316206 ave 316206 max 316206 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316206
Ave neighs/atom = 79.0515
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) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -11517.367   -11517.367   -11694.885   -11694.885    343.42121    343.42121     70033.29     70033.29   -474.88321   -474.88321 
    2000   -11536.087   -11536.087   -11706.317   -11706.317    329.32166    329.32166    69959.515    69959.515   -827.47507   -827.47507 
Loop time of 16.7343 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.163 ns/day, 4.648 hours/ns, 59.757 timesteps/s
36.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.178     | 16.178     | 16.178     |   0.0 | 96.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13855    | 0.13855    | 0.13855    |   0.0 |  0.83
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.35747    | 0.35747    | 0.35747    |   0.0 |  2.14
Other   |            | 0.06031    |            |       |  0.36

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  316180 ave 316180 max 316180 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316180
Ave neighs/atom = 79.045
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -11536.087   -11536.087   -11706.317   -11706.317    329.32166    329.32166    69959.515    69959.515   -827.47507   -827.47507 
    3000   -11527.283   -11527.283   -11700.539   -11700.539    335.17542    335.17542    69985.642    69985.642   -326.98827   -326.98827 
Loop time of 16.5806 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.211 ns/day, 4.606 hours/ns, 60.311 timesteps/s
36.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.965     | 15.965     | 15.965     |   0.0 | 96.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057817   | 0.057817   | 0.057817   |   0.0 |  0.35
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.47732    | 0.47732    | 0.47732    |   0.0 |  2.88
Other   |            | 0.08       |            |       |  0.48

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  316060 ave 316060 max 316060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316060
Ave neighs/atom = 79.015
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) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -11527.283   -11527.283   -11700.539   -11700.539    335.17542    335.17542    69985.642    69985.642   -326.98827   -326.98827 
    4000   -11533.703   -11533.703   -11701.637   -11701.637    324.87915    324.87915    69957.036    69957.036   -100.76354   -100.76354 
Loop time of 17.6112 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.906 ns/day, 4.892 hours/ns, 56.782 timesteps/s
34.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.976     | 16.976     | 16.976     |   0.0 | 96.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097756   | 0.097756   | 0.097756   |   0.0 |  0.56
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.49759    | 0.49759    | 0.49759    |   0.0 |  2.83
Other   |            | 0.03998    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  316164 ave 316164 max 316164 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316164
Ave neighs/atom = 79.041
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) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -11533.703   -11533.703   -11701.637   -11701.637    324.87915    324.87915    69957.036    69957.036   -100.76354   -100.76354 
    5000   -11531.678   -11531.678   -11701.958   -11701.958    329.41888    329.41888    69965.617    69965.617    -447.7641    -447.7641 
Loop time of 17.486 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.941 ns/day, 4.857 hours/ns, 57.189 timesteps/s
34.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.85      | 16.85      | 16.85      |   0.0 | 96.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098014   | 0.098014   | 0.098014   |   0.0 |  0.56
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.43775    | 0.43775    | 0.43775    |   0.0 |  2.50
Other   |            | 0.1001     |            |       |  0.57

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  316210 ave 316210 max 316210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316210
Ave neighs/atom = 79.0525
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 = 333.157646140138, Press = -109.459806212296
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -11531.678   -11531.678   -11701.958   -11701.958    329.41888    329.41888    69965.617    69965.617    -447.7641    -447.7641 
    6000   -11529.159   -11529.159   -11702.138   -11702.138    334.64051    334.64051     69914.23     69914.23    576.27681    576.27681 
Loop time of 17.3272 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.986 ns/day, 4.813 hours/ns, 57.713 timesteps/s
35.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.735     | 16.735     | 16.735     |   0.0 | 96.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087388   | 0.087388   | 0.087388   |   0.0 |  0.50
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.4238     | 0.4238     | 0.4238     |   0.0 |  2.45
Other   |            | 0.08121    |            |       |  0.47

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  316116 ave 316116 max 316116 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316116
Ave neighs/atom = 79.029
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.464806364065, Press = 5.13796030856797
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -11529.159   -11529.159   -11702.138   -11702.138    334.64051    334.64051     69914.23     69914.23    576.27681    576.27681 
    7000    -11531.62    -11531.62   -11701.776   -11701.776    329.17818    329.17818    69881.466    69881.466    1103.7869    1103.7869 
Loop time of 17.3578 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.978 ns/day, 4.822 hours/ns, 57.611 timesteps/s
35.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.76      | 16.76      | 16.76      |   0.0 | 96.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057148   | 0.057148   | 0.057148   |   0.0 |  0.33
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.48101    | 0.48101    | 0.48101    |   0.0 |  2.77
Other   |            | 0.05973    |            |       |  0.34

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  316268 ave 316268 max 316268 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316268
Ave neighs/atom = 79.067
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 = 333.112636666069, Press = 2.78623649897941
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -11531.62    -11531.62   -11701.776   -11701.776    329.17818    329.17818    69881.466    69881.466    1103.7869    1103.7869 
    8000    -11529.14    -11529.14   -11701.834   -11701.834    334.08791    334.08791     69827.03     69827.03     2179.344     2179.344 
Loop time of 16.7732 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.151 ns/day, 4.659 hours/ns, 59.619 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    | 16.249     | 16.249     | 16.249     |   0.0 | 96.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11748    | 0.11748    | 0.11748    |   0.0 |  0.70
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.3471     | 0.3471     | 0.3471     |   0.0 |  2.07
Other   |            | 0.05971    |            |       |  0.36

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  316426 ave 316426 max 316426 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316426
Ave neighs/atom = 79.1065
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 = 332.994832659597, Press = -2.31665852050939
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    -11529.14    -11529.14   -11701.834   -11701.834    334.08791    334.08791     69827.03     69827.03     2179.344     2179.344 
    9000   -11533.588   -11533.588   -11705.076   -11705.076    331.75431    331.75431    69921.586    69921.586   -15.726085   -15.726085 
Loop time of 16.7897 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.146 ns/day, 4.664 hours/ns, 59.560 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    | 15.939     | 15.939     | 15.939     |   0.0 | 94.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14816    | 0.14816    | 0.14816    |   0.0 |  0.88
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.64264    | 0.64264    | 0.64264    |   0.0 |  3.83
Other   |            | 0.06017    |            |       |  0.36

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  316558 ave 316558 max 316558 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316558
Ave neighs/atom = 79.1395
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 = 332.91623062438, Press = 0.907795969910982
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -11533.588   -11533.588   -11705.076   -11705.076    331.75431    331.75431    69921.586    69921.586   -15.726085   -15.726085 
   10000    -11529.72    -11529.72   -11702.482   -11702.482    334.21943    334.21943    69944.583    69944.583   -30.019254   -30.019254 
Loop time of 17.168 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.033 ns/day, 4.769 hours/ns, 58.248 timesteps/s
35.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.414     | 16.414     | 16.414     |   0.0 | 95.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09683    | 0.09683    | 0.09683    |   0.0 |  0.56
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.5772     | 0.5772     | 0.5772     |   0.0 |  3.36
Other   |            | 0.07981    |            |       |  0.46

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  316290 ave 316290 max 316290 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316290
Ave neighs/atom = 79.0725
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 = 332.930479371236, Press = 4.18883391421903
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -11529.72    -11529.72   -11702.482   -11702.482    334.21943    334.21943    69944.583    69944.583   -30.019254   -30.019254 
   11000    -11532.89    -11532.89   -11704.838   -11704.838    332.64488    332.64488    69900.081    69900.081    420.22804    420.22804 
Loop time of 17.2798 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.000 ns/day, 4.800 hours/ns, 57.871 timesteps/s
35.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.74      | 16.74      | 16.74      |   0.0 | 96.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11772    | 0.11772    | 0.11772    |   0.0 |  0.68
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.38208    | 0.38208    | 0.38208    |   0.0 |  2.21
Other   |            | 0.0401     |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  316248 ave 316248 max 316248 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316248
Ave neighs/atom = 79.062
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 = 332.599930827688, Press = -5.8756759031735
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -11532.89    -11532.89   -11704.838   -11704.838    332.64488    332.64488    69900.081    69900.081    420.22804    420.22804 
   12000   -11529.945   -11529.945   -11701.131   -11701.131     331.1724     331.1724    70115.647    70115.647   -2965.8612   -2965.8612 
Loop time of 17.8295 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.846 ns/day, 4.953 hours/ns, 56.087 timesteps/s
34.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.276     | 17.276     | 17.276     |   0.0 | 96.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057475   | 0.057475   | 0.057475   |   0.0 |  0.32
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.45604    | 0.45604    | 0.45604    |   0.0 |  2.56
Other   |            | 0.03977    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  316260 ave 316260 max 316260 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316260
Ave neighs/atom = 79.065
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.404041582511, Press = -0.769112013999272
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -11529.945   -11529.945   -11701.131   -11701.131     331.1724     331.1724    70115.647    70115.647   -2965.8612   -2965.8612 
   13000   -11530.251   -11530.251   -11702.228   -11702.228    332.70142    332.70142    69976.587    69976.587   -633.76886   -633.76886 
Loop time of 17.1405 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.041 ns/day, 4.761 hours/ns, 58.341 timesteps/s
35.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.541     | 16.541     | 16.541     |   0.0 | 96.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11881    | 0.11881    | 0.11881    |   0.0 |  0.69
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.46074    | 0.46074    | 0.46074    |   0.0 |  2.69
Other   |            | 0.02033    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  315934 ave 315934 max 315934 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 315934
Ave neighs/atom = 78.9835
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 = 332.579689134723, Press = -2.12495838193885
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -11530.251   -11530.251   -11702.228   -11702.228    332.70142    332.70142    69976.587    69976.587   -633.76886   -633.76886 
   14000   -11529.201   -11529.201    -11700.48    -11700.48    331.35118    331.35118    69973.899    69973.899     -283.848     -283.848 
Loop time of 16.8545 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.126 ns/day, 4.682 hours/ns, 59.331 timesteps/s
36.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.261     | 16.261     | 16.261     |   0.0 | 96.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057981   | 0.057981   | 0.057981   |   0.0 |  0.34
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.49471    | 0.49471    | 0.49471    |   0.0 |  2.94
Other   |            | 0.04056    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  316278 ave 316278 max 316278 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316278
Ave neighs/atom = 79.0695
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 = 332.723198125468, Press = 1.48122965639465
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -11529.201   -11529.201    -11700.48    -11700.48    331.35118    331.35118    69973.899    69973.899     -283.848     -283.848 
   15000   -11526.828   -11526.828   -11701.722   -11701.722    338.34594    338.34594    69984.161    69984.161   -545.71354   -545.71354 
Loop time of 16.9407 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.100 ns/day, 4.706 hours/ns, 59.029 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    | 16.261     | 16.261     | 16.261     |   0.0 | 95.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097797   | 0.097797   | 0.097797   |   0.0 |  0.58
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.5022     | 0.5022     | 0.5022     |   0.0 |  2.96
Other   |            | 0.07975    |            |       |  0.47

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  316168 ave 316168 max 316168 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316168
Ave neighs/atom = 79.042
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 = 332.867007463931, Press = 1.94182475705019
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -11526.828   -11526.828   -11701.722   -11701.722    338.34594    338.34594    69984.161    69984.161   -545.71354   -545.71354 
   16000   -11534.667   -11534.667   -11704.832   -11704.832    329.19535    329.19535     69913.96     69913.96    206.24905    206.24905 
Loop time of 17.0795 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.059 ns/day, 4.744 hours/ns, 58.550 timesteps/s
35.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.46      | 16.46      | 16.46      |   0.0 | 96.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058501   | 0.058501   | 0.058501   |   0.0 |  0.34
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.54091    | 0.54091    | 0.54091    |   0.0 |  3.17
Other   |            | 0.02006    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  316126 ave 316126 max 316126 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316126
Ave neighs/atom = 79.0315
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 = 332.936740336491, Press = 0.962791061981549
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -11534.667   -11534.667   -11704.832   -11704.832    329.19535    329.19535     69913.96     69913.96    206.24905    206.24905 
   17000   -11526.608   -11526.608   -11700.487   -11700.487    336.38219    336.38219    69966.071    69966.071   -181.26963   -181.26963 
Loop time of 17.4543 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.950 ns/day, 4.848 hours/ns, 57.292 timesteps/s
34.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.861     | 16.861     | 16.861     |   0.0 | 96.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097979   | 0.097979   | 0.097979   |   0.0 |  0.56
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.37494    | 0.37494    | 0.37494    |   0.0 |  2.15
Other   |            | 0.1202     |            |       |  0.69

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  316248 ave 316248 max 316248 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316248
Ave neighs/atom = 79.062
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 = 333.017292363065, Press = 1.69403827763287
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -11526.608   -11526.608   -11700.487   -11700.487    336.38219    336.38219    69966.071    69966.071   -181.26963   -181.26963 
   18000   -11534.265   -11534.265   -11703.127   -11703.127     326.6742     326.6742    69854.978    69854.978    1420.4981    1420.4981 
Loop time of 17.8668 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.836 ns/day, 4.963 hours/ns, 55.970 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    | 17.132     | 17.132     | 17.132     |   0.0 | 95.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077729   | 0.077729   | 0.077729   |   0.0 |  0.44
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.52172    | 0.52172    | 0.52172    |   0.0 |  2.92
Other   |            | 0.1357     |            |       |  0.76

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  316242 ave 316242 max 316242 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316242
Ave neighs/atom = 79.0605
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 = 332.966246949117, Press = 0.218708525863436
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -11534.265   -11534.265   -11703.127   -11703.127     326.6742     326.6742    69854.978    69854.978    1420.4981    1420.4981 
   19000   -11528.185   -11528.185   -11702.421   -11702.421    337.07173    337.07173    69956.902    69956.902   -230.01267   -230.01267 
Loop time of 17.117 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.048 ns/day, 4.755 hours/ns, 58.421 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    | 16.509     | 16.509     | 16.509     |   0.0 | 96.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097044   | 0.097044   | 0.097044   |   0.0 |  0.57
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.45091    | 0.45091    | 0.45091    |   0.0 |  2.63
Other   |            | 0.05957    |            |       |  0.35

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  316458 ave 316458 max 316458 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316458
Ave neighs/atom = 79.1145
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 = 332.943052487624, Press = -0.284591895029995
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -11528.185   -11528.185   -11702.421   -11702.421    337.07173    337.07173    69956.902    69956.902   -230.01267   -230.01267 
   20000   -11532.004   -11532.004   -11705.496   -11705.496    335.63138    335.63138     69899.52     69899.52    440.16886    440.16886 
Loop time of 15.6088 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.535 ns/day, 4.336 hours/ns, 64.066 timesteps/s
39.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.921     | 14.921     | 14.921     |   0.0 | 95.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14086    | 0.14086    | 0.14086    |   0.0 |  0.90
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.48883    | 0.48883    | 0.48883    |   0.0 |  3.13
Other   |            | 0.05775    |            |       |  0.37

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  316198 ave 316198 max 316198 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316198
Ave neighs/atom = 79.0495
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 = 332.975873923268, Press = 0.943023777560967
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -11532.004   -11532.004   -11705.496   -11705.496    335.63138    335.63138     69899.52     69899.52    440.16886    440.16886 
   21000   -11532.753   -11532.753   -11705.897   -11705.897    334.95871    334.95871    69855.603    69855.603    1130.6573    1130.6573 
Loop time of 15.1765 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.693 ns/day, 4.216 hours/ns, 65.891 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    | 14.688     | 14.688     | 14.688     |   0.0 | 96.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037598   | 0.037598   | 0.037598   |   0.0 |  0.25
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.41146    | 0.41146    | 0.41146    |   0.0 |  2.71
Other   |            | 0.03983    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  316176 ave 316176 max 316176 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316176
Ave neighs/atom = 79.044
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 = 333.116090249645, Press = -0.442534977873128
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -11532.753   -11532.753   -11705.897   -11705.897    334.95871    334.95871    69855.603    69855.603    1130.6573    1130.6573 
   22000   -11532.026   -11532.026   -11702.358   -11702.358    329.52027    329.52027     70004.82     70004.82   -1183.2014   -1183.2014 
Loop time of 16.0099 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.397 ns/day, 4.447 hours/ns, 62.461 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    | 15.293     | 15.293     | 15.293     |   0.0 | 95.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19734    | 0.19734    | 0.19734    |   0.0 |  1.23
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.45938    | 0.45938    | 0.45938    |   0.0 |  2.87
Other   |            | 0.05981    |            |       |  0.37

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  316318 ave 316318 max 316318 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316318
Ave neighs/atom = 79.0795
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
69938.0078629532

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0