# 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 4.08997417986393*${_u_distance}
variable latticeconst_converted equal 4.08997417986393*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.08997417986393
Lattice spacing in x,y,z = 4.08997 4.08997 4.08997
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.8997 40.8997 40.8997)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000455141 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_HaleWongZimmerman_2008PairMorse_PdAgH__MO_108983864770_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 68416.6332427255    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 68416.6332427255/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 68416.6332427255/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 68416.6332427255/(1*1*${_u_distance})
variable      V0_metal equal 68416.6332427255/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 68416.6332427255*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 68416.6332427255 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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -11227.845   -11227.845   -11400.054   -11400.054       333.15       333.15    68416.633    68416.633    2688.5449    2688.5449 
    1000   -11049.318   -11049.318   -11224.804   -11224.804    339.48891    339.48891    69873.809    69873.809   -183.30163   -183.30163 
Loop time of 24.5918 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.513 ns/day, 6.831 hours/ns, 40.664 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    | 23.941     | 23.941     | 23.941     |   0.0 | 97.36
Neigh   | 0.03622    | 0.03622    | 0.03622    |   0.0 |  0.15
Comm    | 0.11891    | 0.11891    | 0.11891    |   0.0 |  0.48
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.47531    | 0.47531    | 0.47531    |   0.0 |  1.93
Other   |            | 0.01983    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5856 ave 5856 max 5856 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:  533402 ave 533402 max 533402 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533402
Ave neighs/atom = 133.351
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -11049.318   -11049.318   -11224.804   -11224.804    339.48891    339.48891    69873.809    69873.809   -183.30163   -183.30163 
    2000   -11065.535   -11065.535   -11234.645   -11234.645    327.15487    327.15487    69798.608    69798.608   -202.71453   -202.71453 
Loop time of 29.184 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.961 ns/day, 8.107 hours/ns, 34.265 timesteps/s
34.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.487     | 28.487     | 28.487     |   0.0 | 97.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11877    | 0.11877    | 0.11877    |   0.0 |  0.41
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.45764    | 0.45764    | 0.45764    |   0.0 |  1.57
Other   |            | 0.1203     |            |       |  0.41

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5860 ave 5860 max 5860 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:  533654 ave 533654 max 533654 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533654
Ave neighs/atom = 133.413
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -11065.535   -11065.535   -11234.645   -11234.645    327.15487    327.15487    69798.608    69798.608   -202.71453   -202.71453 
    3000   -11055.166   -11055.166   -11231.128   -11231.128    340.40912    340.40912    69776.098    69776.098    730.05399    730.05399 
Loop time of 26.9953 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.201 ns/day, 7.499 hours/ns, 37.043 timesteps/s
37.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.52      | 26.52      | 26.52      |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058342   | 0.058342   | 0.058342   |   0.0 |  0.22
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.37722    | 0.37722    | 0.37722    |   0.0 |  1.40
Other   |            | 0.03993    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5862 ave 5862 max 5862 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:  534552 ave 534552 max 534552 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534552
Ave neighs/atom = 133.638
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -11055.166   -11055.166   -11231.128   -11231.128    340.40912    340.40912    69776.098    69776.098    730.05399    730.05399 
    4000    -11060.43    -11060.43    -11233.83    -11233.83    335.45554    335.45554    69802.564    69802.564   -67.292905   -67.292905 
Loop time of 27.9388 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.092 ns/day, 7.761 hours/ns, 35.793 timesteps/s
36.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.284     | 27.284     | 27.284     |   0.0 | 97.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14172    | 0.14172    | 0.14172    |   0.0 |  0.51
Output  | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 |   0.0 |  0.00
Modify  | 0.47279    | 0.47279    | 0.47279    |   0.0 |  1.69
Other   |            | 0.04019    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5860 ave 5860 max 5860 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:  534268 ave 534268 max 534268 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534268
Ave neighs/atom = 133.567
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -11060.43    -11060.43    -11233.83    -11233.83    335.45554    335.45554    69802.564    69802.564   -67.292905   -67.292905 
    5000   -11064.137   -11064.137   -11233.724   -11233.724    328.07824    328.07824    69790.175    69790.175    83.904064    83.904064 
Loop time of 27.1489 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.182 ns/day, 7.541 hours/ns, 36.834 timesteps/s
37.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.575     | 26.575     | 26.575     |   0.0 | 97.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058602   | 0.058602   | 0.058602   |   0.0 |  0.22
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.45456    | 0.45456    | 0.45456    |   0.0 |  1.67
Other   |            | 0.0602     |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5879 ave 5879 max 5879 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:  534422 ave 534422 max 534422 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534422
Ave neighs/atom = 133.606
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 = 330.907238476123, Press = -503.851114381868
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -11064.137   -11064.137   -11233.724   -11233.724    328.07824    328.07824    69790.175    69790.175    83.904064    83.904064 
    6000   -11055.713   -11055.713    -11231.22    -11231.22    339.53111    339.53111    69897.374    69897.374   -1191.8331   -1191.8331 
Loop time of 27.7631 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.112 ns/day, 7.712 hours/ns, 36.019 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    | 27.401     | 27.401     | 27.401     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038887   | 0.038887   | 0.038887   |   0.0 |  0.14
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.28247    | 0.28247    | 0.28247    |   0.0 |  1.02
Other   |            | 0.04027    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5859 ave 5859 max 5859 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:  534426 ave 534426 max 534426 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534426
Ave neighs/atom = 133.607
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 = 333.03550123295, Press = -34.5911217365235
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -11055.713   -11055.713    -11231.22    -11231.22    339.53111    339.53111    69897.374    69897.374   -1191.8331   -1191.8331 
    7000   -11063.307   -11063.307   -11236.203   -11236.203       334.48       334.48    69736.185    69736.185    561.81118    561.81118 
Loop time of 28.009 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.085 ns/day, 7.780 hours/ns, 35.703 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    | 27.487     | 27.487     | 27.487     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1586     | 0.1586     | 0.1586     |   0.0 |  0.57
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.30278    | 0.30278    | 0.30278    |   0.0 |  1.08
Other   |            | 0.06013    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5857 ave 5857 max 5857 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:  534218 ave 534218 max 534218 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534218
Ave neighs/atom = 133.554
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 = 332.910956991751, Press = -3.18953257502108
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -11063.307   -11063.307   -11236.203   -11236.203       334.48       334.48    69736.185    69736.185    561.81118    561.81118 
    8000   -11056.677   -11056.677   -11232.534   -11232.534    340.20652    340.20652    69937.313    69937.313   -2024.6476   -2024.6476 
Loop time of 27.6372 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.126 ns/day, 7.677 hours/ns, 36.183 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    | 26.956     | 26.956     | 26.956     |   0.0 | 97.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17846    | 0.17846    | 0.17846    |   0.0 |  0.65
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.44295    | 0.44295    | 0.44295    |   0.0 |  1.60
Other   |            | 0.06015    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5860 ave 5860 max 5860 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:  534454 ave 534454 max 534454 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534454
Ave neighs/atom = 133.613
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 = 332.684973239736, Press = -10.5705480768725
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -11056.677   -11056.677   -11232.534   -11232.534    340.20652    340.20652    69937.313    69937.313   -2024.6476   -2024.6476 
    9000   -11065.898   -11065.898   -11233.885   -11233.885    324.98156    324.98156    69681.575    69681.575     1775.902     1775.902 
Loop time of 27.6937 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.120 ns/day, 7.693 hours/ns, 36.109 timesteps/s
36.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.221     | 27.221     | 27.221     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11912    | 0.11912    | 0.11912    |   0.0 |  0.43
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.3134     | 0.3134     | 0.3134     |   0.0 |  1.13
Other   |            | 0.04011    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5861 ave 5861 max 5861 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:  534052 ave 534052 max 534052 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534052
Ave neighs/atom = 133.513
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 = 332.53579043691, Press = -5.32839239367008
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -11065.898   -11065.898   -11233.885   -11233.885    324.98156    324.98156    69681.575    69681.575     1775.902     1775.902 
   10000   -11058.955   -11058.955   -11230.589   -11230.589    332.03587    332.03587    69821.996    69821.996   -23.056586   -23.056586 
Loop time of 26.7924 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.225 ns/day, 7.442 hours/ns, 37.324 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    | 26.089     | 26.089     | 26.089     |   0.0 | 97.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13925    | 0.13925    | 0.13925    |   0.0 |  0.52
Output  | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 |   0.0 |  0.00
Modify  | 0.48419    | 0.48419    | 0.48419    |   0.0 |  1.81
Other   |            | 0.08011    |            |       |  0.30

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5868 ave 5868 max 5868 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:  534792 ave 534792 max 534792 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534792
Ave neighs/atom = 133.698
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 = 332.528251708982, Press = -6.19251207613625
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -11058.955   -11058.955   -11230.589   -11230.589    332.03587    332.03587    69821.996    69821.996   -23.056586   -23.056586 
   11000   -11064.205   -11064.205    -11231.87    -11231.87    324.35852    324.35852    69801.283    69801.283    83.488366    83.488366 
Loop time of 27.5133 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.140 ns/day, 7.643 hours/ns, 36.346 timesteps/s
36.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.958     | 26.958     | 26.958     |   0.0 | 97.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1013     | 0.1013     | 0.1013     |   0.0 |  0.37
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.39394    | 0.39394    | 0.39394    |   0.0 |  1.43
Other   |            | 0.06003    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5859 ave 5859 max 5859 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:  534120 ave 534120 max 534120 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534120
Ave neighs/atom = 133.53
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 = 332.846985619406, Press = -0.71706934464272
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -11064.205   -11064.205    -11231.87    -11231.87    324.35852    324.35852    69801.283    69801.283    83.488366    83.488366 
   12000   -11060.576   -11060.576   -11233.056   -11233.056    333.67462    333.67462    69796.287    69796.287    95.685459    95.685459 
Loop time of 26.3001 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.285 ns/day, 7.306 hours/ns, 38.023 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    | 25.597     | 25.597     | 25.597     |   0.0 | 97.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19877    | 0.19877    | 0.19877    |   0.0 |  0.76
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.48375    | 0.48375    | 0.48375    |   0.0 |  1.84
Other   |            | 0.0202     |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5856 ave 5856 max 5856 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:  534526 ave 534526 max 534526 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534526
Ave neighs/atom = 133.631
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 = 332.94122386352, Press = -9.06093639662605
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -11060.576   -11060.576   -11233.056   -11233.056    333.67462    333.67462    69796.287    69796.287    95.685459    95.685459 
   13000   -11059.865   -11059.865   -11230.537   -11230.537    330.17547    330.17547    69912.123    69912.123   -1452.5576   -1452.5576 
Loop time of 26.9952 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.201 ns/day, 7.499 hours/ns, 37.044 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    | 26.286     | 26.286     | 26.286     |   0.0 | 97.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1763     | 0.1763     | 0.1763     |   0.0 |  0.65
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.47297    | 0.47297    | 0.47297    |   0.0 |  1.75
Other   |            | 0.06017    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5874 ave 5874 max 5874 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:  534386 ave 534386 max 534386 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534386
Ave neighs/atom = 133.596
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 = 333.158286856849, Press = 2.82279710683891
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -11059.865   -11059.865   -11230.537   -11230.537    330.17547    330.17547    69912.123    69912.123   -1452.5576   -1452.5576 
   14000    -11055.71    -11055.71   -11230.241   -11230.241    337.64224    337.64224    69819.087    69819.087    139.23907    139.23907 
Loop time of 25.5763 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.378 ns/day, 7.105 hours/ns, 39.099 timesteps/s
39.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.035     | 25.035     | 25.035     |   0.0 | 97.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11865    | 0.11865    | 0.11865    |   0.0 |  0.46
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.40189    | 0.40189    | 0.40189    |   0.0 |  1.57
Other   |            | 0.02022    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5855 ave 5855 max 5855 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:  534134 ave 534134 max 534134 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534134
Ave neighs/atom = 133.534
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 = 333.158814881082, Press = -2.21325800906166
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    -11055.71    -11055.71   -11230.241   -11230.241    337.64224    337.64224    69819.087    69819.087    139.23907    139.23907 
   15000   -11060.127   -11060.127   -11231.646   -11231.646    331.81524    331.81524    69820.614    69820.614   -167.69741   -167.69741 
Loop time of 26.7352 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.232 ns/day, 7.426 hours/ns, 37.404 timesteps/s
38.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.952     | 25.952     | 25.952     |   0.0 | 97.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11895    | 0.11895    | 0.11895    |   0.0 |  0.44
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.5841     | 0.5841     | 0.5841     |   0.0 |  2.18
Other   |            | 0.08029    |            |       |  0.30

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5860 ave 5860 max 5860 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:  534120 ave 534120 max 534120 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534120
Ave neighs/atom = 133.53
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 = 333.172553922189, Press = -3.69542594259779
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -11060.127   -11060.127   -11231.646   -11231.646    331.81524    331.81524    69820.614    69820.614   -167.69741   -167.69741 
   16000   -11062.876   -11062.876   -11233.829   -11233.829    330.72105    330.72105    69751.996    69751.996    658.10342    658.10342 
Loop time of 27.7184 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.117 ns/day, 7.700 hours/ns, 36.077 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    | 27.065     | 27.065     | 27.065     |   0.0 | 97.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071484   | 0.071484   | 0.071484   |   0.0 |  0.26
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.56079    | 0.56079    | 0.56079    |   0.0 |  2.02
Other   |            | 0.02121    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5850 ave 5850 max 5850 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:  534064 ave 534064 max 534064 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534064
Ave neighs/atom = 133.516
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.117736980518, Press = -0.499399592599951
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -11062.876   -11062.876   -11233.829   -11233.829    330.72105    330.72105    69751.996    69751.996    658.10342    658.10342 
   17000   -11058.767   -11058.767   -11231.279   -11231.279    333.73604    333.73604    69862.825    69862.825    -750.2629    -750.2629 
Loop time of 26.1068 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.309 ns/day, 7.252 hours/ns, 38.304 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    | 25.567     | 25.567     | 25.567     |   0.0 | 97.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078157   | 0.078157   | 0.078157   |   0.0 |  0.30
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.38165    | 0.38165    | 0.38165    |   0.0 |  1.46
Other   |            | 0.07998    |            |       |  0.31

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5854 ave 5854 max 5854 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:  534716 ave 534716 max 534716 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534716
Ave neighs/atom = 133.679
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 = 333.111308779285, Press = -2.26375809657813
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -11058.767   -11058.767   -11231.279   -11231.279    333.73604    333.73604    69862.825    69862.825    -750.2629    -750.2629 
   18000   -11057.252   -11057.252   -11232.205   -11232.205     338.4577     338.4577    69802.097    69802.097    135.00936    135.00936 
Loop time of 26.214 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.296 ns/day, 7.282 hours/ns, 38.148 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    | 25.482     | 25.482     | 25.482     |   0.0 | 97.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073619   | 0.073619   | 0.073619   |   0.0 |  0.28
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.6375     | 0.6375     | 0.6375     |   0.0 |  2.43
Other   |            | 0.02064    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5876 ave 5876 max 5876 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:  534202 ave 534202 max 534202 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534202
Ave neighs/atom = 133.55
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 = 333.096009772311, Press = -2.02348538402482
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -11057.252   -11057.252   -11232.205   -11232.205     338.4577     338.4577    69802.097    69802.097    135.00936    135.00936 
   19000     -11062.8     -11062.8    -11233.34    -11233.34    329.92113    329.92113     69803.63     69803.63   -36.519533   -36.519533 
Loop time of 26.6656 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.240 ns/day, 7.407 hours/ns, 37.501 timesteps/s
37.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.083     | 26.083     | 26.083     |   0.0 | 97.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098442   | 0.098442   | 0.098442   |   0.0 |  0.37
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.42417    | 0.42417    | 0.42417    |   0.0 |  1.59
Other   |            | 0.0599     |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5862 ave 5862 max 5862 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:  534312 ave 534312 max 534312 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534312
Ave neighs/atom = 133.578
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 = 333.059104226085, Press = -0.936262495925152
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000     -11062.8     -11062.8    -11233.34    -11233.34    329.92113    329.92113     69803.63     69803.63   -36.519533   -36.519533 
   20000   -11059.938   -11059.938   -11229.285   -11229.285    327.61311    327.61311    69757.043    69757.043    1120.3751    1120.3751 
Loop time of 26.1793 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.300 ns/day, 7.272 hours/ns, 38.198 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    | 25.675     | 25.675     | 25.675     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058522   | 0.058522   | 0.058522   |   0.0 |  0.22
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.36528    | 0.36528    | 0.36528    |   0.0 |  1.40
Other   |            | 0.08035    |            |       |  0.31

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5866 ave 5866 max 5866 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:  534500 ave 534500 max 534500 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534500
Ave neighs/atom = 133.625
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.980498862349, Press = 1.2222030716752
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -11059.938   -11059.938   -11229.285   -11229.285    327.61311    327.61311    69757.043    69757.043    1120.3751    1120.3751 
   21000   -11060.001   -11060.001   -11234.082   -11234.082    336.77114    336.77114    69767.252    69767.252    452.37259    452.37259 
Loop time of 27.5341 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.138 ns/day, 7.648 hours/ns, 36.319 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    | 26.932     | 26.932     | 26.932     |   0.0 | 97.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11931    | 0.11931    | 0.11931    |   0.0 |  0.43
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.42269    | 0.42269    | 0.42269    |   0.0 |  1.54
Other   |            | 0.06022    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5874 ave 5874 max 5874 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:  534530 ave 534530 max 534530 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534530
Ave neighs/atom = 133.632
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 = 332.977018297433, Press = -3.87864950571113
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -11060.001   -11060.001   -11234.082   -11234.082    336.77114    336.77114    69767.252    69767.252    452.37259    452.37259 
   22000   -11056.337   -11056.337   -11229.106   -11229.106    334.23282    334.23282    69821.025    69821.025    120.67886    120.67886 
Loop time of 26.8374 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.219 ns/day, 7.455 hours/ns, 37.261 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    | 26.246     | 26.246     | 26.246     |   0.0 | 97.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098483   | 0.098483   | 0.098483   |   0.0 |  0.37
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.43267    | 0.43267    | 0.43267    |   0.0 |  1.61
Other   |            | 0.06021    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5860 ave 5860 max 5860 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:  534364 ave 534364 max 534364 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534364
Ave neighs/atom = 133.591
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
69807.5541644596

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0