I just ran the case on one processor:

For Buck with cutoff 10 -> 55 seconds

For Buck with cutoff 15 -> 38 seconds

I am running on VMWARE - Ubuntu Desktop is installed on it.

**Output for cutoff of 10:**

Loop time of 55.3055 on 1 procs for 100 steps with 5760 atoms

Pair time () = 8.40545 (15.1982)
Bond time () = 0.000112772 (0.000203907)

Kspce time () = 20.2998 (36.7048)
Neigh time () = 0 (0)

Comm time () = 0.0155919 (0.0281922)
Outpt time () = 0.0186851 (0.0337852)

Other time (%) = 26.5659 (48.0348)

FFT time (% of Kspce) = 16.3166 (80.3781)

FFT Gflps 3d (1d only) = 1.27571 2.93539

Nlocal: 5760 ave 5760 max 5760 min

Histogram: 1 0 0 0 0 0 0 0 0 0

Nghost: 16911 ave 16911 max 16911 min

Histogram: 1 0 0 0 0 0 0 0 0 0

Neighs: 1.68192e+06 ave 1.68192e+06 max 1.68192e+06 min

Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1681920

Ave neighs/atom = 292

Ave special neighs/atom = 0

Neighbor list builds = 0

Dangerous builds = 0

**Output for cutoff of 15**:

Loop time of 38.9796 on 1 procs for 100 steps with 5760 atoms

Pair time () = 27.717 (71.1063)
Bond time () = 0.000117779 (0.000302155)

Kspce time () = 4.60485 (11.8135)
Neigh time () = 0 (0)

Comm time () = 0.0249262 (0.0639467)
Outpt time () = 0.0183799 (0.0471526)

Other time (%) = 6.61439 (16.9688)

FFT time (% of Kspce) = 3.20442 (69.5879)

FFT Gflps 3d (1d only) = 1.45782 2.80583

Nlocal: 5760 ave 5760 max 5760 min

Histogram: 1 0 0 0 0 0 0 0 0 0

Nghost: 29440 ave 29440 max 29440 min

Histogram: 1 0 0 0 0 0 0 0 0 0

Neighs: 4.71168e+06 ave 4.71168e+06 max 4.71168e+06 min

Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4711680

Ave neighs/atom = 818

Ave special neighs/atom = 0

Neighbor list builds = 0

Dangerous builds = 0

Script is below:

units metal

atom_style full

kspace_style pppm 1.0e-6

#Data format is read in below

read_data …/…/quartz/quartz.data

pair_style buck/coul/long 10

pair_coeff 1 1 1388.7730 0.36231884058 175.0000

pair_coeff 1 2 18003.7572 0.205204814926 133.5381

pair_coeff 2 2 0 .1 0

timestep 0.001

fix 1 all box/relax x 1.01325 y 1.01325 z 1.01325 vmax 0.001

minimize 1.0e-15 1.0e-15 100000 1000000

unfix 1

replicate {a} {b} ${c}

velocity all create 600 23423

fix 1 all npt temp 300 300 0.05 x 1.01325 1.01325 5 y 1.01325 1.01325 5 z 1.01325 1.01325 5

run 100

unfix 1