diff --git a/bench/log.22Jun07.chain.fixed.linux.1 b/bench/log.22Jun07.chain.fixed.linux.1 new file mode 100644 index 000000000..917f3d97e --- /dev/null +++ b/bench/log.22Jun07.chain.fixed.linux.1 @@ -0,0 +1,59 @@ +LAMMPS (22 June 2007) +# FENE beadspring benchmark + +units lj +atom_style bond +special_bonds 0.0 1.0 1.0 + +read_data data.chain + 1 = max bonds/atom + orthogonal box = (-16.796 -16.796 -16.796) to (16.796 16.796 16.796) + 1 by 1 by 1 processor grid + 32000 atoms + 32000 velocities + 31680 bonds + 2 = max # of 1-2 neighbors + 2 = max # of special neighbors + +neighbor 0.4 bin +neigh_modify every 1 delay 1 + +bond_style fene +bond_coeff 1 30.0 1.5 1.0 1.0 + +pair_style lj/cut 1.12 +pair_modify shift yes +pair_coeff 1 1 1.0 1.0 1.12 + +fix 1 all nve +fix 2 all langevin 1.0 1.0 10.0 904297 + +thermo 100 +timestep 0.012 + +run 100 +Memory usage per processor = 8.52881 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0.97029772 0.44484087 20.494523 22.394765 4.6721833 + 100 0.97434451 0.439712 20.499596 22.400779 4.6558589 +Loop time of 7.13438 on 1 procs for 100 steps with 32000 atoms + +Pair time (%) = 2.21672 (31.0709) +Bond time (%) = 0.614869 (8.61839) +Neigh time (%) = 2.68187 (37.5908) +Comm time (%) = 0.329216 (4.6145) +Outpt time (%) = 0.001037 (0.0145353) +Other time (%) = 1.29067 (18.0908) + +Nlocal: 32000 ave 32000 max 32000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 9537 ave 9537 max 9537 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 155877 ave 155877 max 155877 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 155877 +Ave neighs/atom = 4.87116 +Ave special neighs/atom = 1.98 +Neighbor list builds = 25 +Dangerous builds = 0 diff --git a/bench/log.22Jun07.chute.fixed.linux.1 b/bench/log.22Jun07.chute.fixed.linux.1 new file mode 100644 index 000000000..993ad6258 --- /dev/null +++ b/bench/log.22Jun07.chute.fixed.linux.1 @@ -0,0 +1,59 @@ +LAMMPS (22 June 2007) +# LAMMPS benchmark of granular flow +# chute flow of 32000 atoms with frozen base at 26 degrees + +units lj +atom_style granular +boundary p p fs +newton off + +read_data data.chute + orthogonal box = (0 0 0) to (40 20 37.2886) + 1 by 1 by 1 processor grid + 32000 atoms + 32000 velocities + +pair_style gran/history 200000.0 50.0 0.5 0 + +neighbor 0.1 bin +neigh_modify every 1 delay 0 + +timestep 0.0001 + +group bottom type 2 +912 atoms in group bottom +group active subtract all bottom +31088 atoms in group active +neigh_modify exclude group bottom bottom + +fix 1 all gravity chute 26.0 +fix 2 bottom freeze +fix 3 active nve/gran + +thermo_style granular +thermo 100 + +run 100 +Memory usage per processor = 30.935 Mbytes +Step Atoms KinEng RotKEgrn Volume + 0 32000 784139.13 1601.1263 29830.88 + 100 32000 784289.99 1571.0137 29831.804 +Loop time of 6.87253 on 1 procs for 100 steps with 32000 atoms + +Pair time (%) = 4.6578 (67.7741) +Neigh time (%) = 0.45709 (6.65097) +Comm time (%) = 0.247749 (3.60492) +Outpt time (%) = 0.001582 (0.0230192) +Other time (%) = 1.50831 (21.9469) + +Nlocal: 32000 ave 32000 max 32000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 5463 ave 5463 max 5463 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 115133 ave 115133 max 115133 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 115133 +Ave neighs/atom = 3.59791 +Neighbor list builds = 2 +Dangerous builds = 0 diff --git a/bench/log.22Jun07.eam.fixed.linux.1 b/bench/log.22Jun07.eam.fixed.linux.1 new file mode 100644 index 000000000..6444c5932 --- /dev/null +++ b/bench/log.22Jun07.eam.fixed.linux.1 @@ -0,0 +1,60 @@ +LAMMPS (22 June 2007) +# bulk Cu lattice + +variable x index 20 +variable y index 20 +variable z index 20 + +units metal +atom_style atomic + +lattice fcc 3.615 +Lattice spacing in x,y,z = 3.615 3.615 3.615 +region box block 0 $x 0 $y 0 $z +region box block 0 20 0 $y 0 $z +region box block 0 20 0 20 0 $z +region box block 0 20 0 20 0 20 +create_box 1 box +Created orthogonal box = (0 0 0) to (72.3 72.3 72.3) + 1 by 1 by 1 processor grid +create_atoms 1 box +Created 32000 atoms + +pair_style eam +pair_coeff 1 1 Cu_u3.eam + +velocity all create 1600.0 376847 loop geom + +neighbor 1.0 bin +neigh_modify every 1 delay 5 check yes + +fix 1 all nve + +timestep 0.005 +thermo 50 + +run 100 +Memory usage per processor = 15.2616 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1600 -113280 0 -106662.09 18703.573 + 50 781.37184 -109870.67 0 -106638.76 52616.84 + 100 792.19277 -109916.21 0 -106639.54 51739.67 +Loop time of 31.0146 on 1 procs for 100 steps with 32000 atoms + +Pair time (%) = 27.1822 (87.6433) +Neigh time (%) = 2.71986 (8.76962) +Comm time (%) = 0.338775 (1.09231) +Outpt time (%) = 0.002124 (0.00684839) +Other time (%) = 0.771616 (2.48791) + +Nlocal: 32000 ave 32000 max 32000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 19909 ave 19909 max 19909 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1.20989e+06 ave 1.20989e+06 max 1.20989e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1209894 +Ave neighs/atom = 37.8092 +Neighbor list builds = 13 +Dangerous builds = 0 diff --git a/bench/log.22Jun07.lj.fixed.linux.1 b/bench/log.22Jun07.lj.fixed.linux.1 new file mode 100644 index 000000000..b425eeff5 --- /dev/null +++ b/bench/log.22Jun07.lj.fixed.linux.1 @@ -0,0 +1,57 @@ +LAMMPS (22 June 2007) +# 3d Lennard-Jones melt + +variable x index 20 +variable y index 20 +variable z index 20 + +units lj +atom_style atomic + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6796 1.6796 1.6796 +region box block 0 $x 0 $y 0 $z +region box block 0 20 0 $y 0 $z +region box block 0 20 0 20 0 $z +region box block 0 20 0 20 0 20 +create_box 1 box +Created orthogonal box = (0 0 0) to (33.5919 33.5919 33.5919) + 1 by 1 by 1 processor grid +create_atoms 1 box +Created 32000 atoms +mass 1 1.0 + +velocity all create 1.44 87287 loop geom + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 20 check no + +fix 1 all nve + +run 100 +Memory usage per processor = 13.4306 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1.44 -6.7733681 0 -4.6134356 -5.0197073 + 100 0.77196819 -5.7795465 0 -4.6216304 0.079908069 +Loop time of 13.8981 on 1 procs for 100 steps with 32000 atoms + +Pair time (%) = 12.0067 (86.3907) +Neigh time (%) = 1.07342 (7.72346) +Comm time (%) = 0.271477 (1.95334) +Outpt time (%) = 0.000835 (0.00600801) +Other time (%) = 0.545714 (3.92653) + +Nlocal: 32000 ave 32000 max 32000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 19715 ave 19715 max 19715 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1.20353e+06 ave 1.20353e+06 max 1.20353e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1203529 +Ave neighs/atom = 37.6103 +Neighbor list builds = 5 +Dangerous builds = 0 diff --git a/bench/log.22Jun07.rhodo.fixed.linux.1 b/bench/log.22Jun07.rhodo.fixed.linux.1 new file mode 100644 index 000000000..5d056391a --- /dev/null +++ b/bench/log.22Jun07.rhodo.fixed.linux.1 @@ -0,0 +1,96 @@ +LAMMPS (22 June 2007) +# Rhodopsin model + +units real +neigh_modify delay 5 every 1 + +atom_style full +bond_style harmonic +angle_style charmm +dihedral_style charmm +improper_style harmonic +pair_style lj/charmm/coul/long 8.0 10.0 +pair_modify mix arithmetic +kspace_style pppm 1e-4 + +read_data data.rhodo + 4 = max bonds/atom + 8 = max angles/atom + 18 = max dihedrals/atom + 2 = max impropers/atom + orthogonal box = (-27.5 -38.5 -36.3646) to (27.5 38.5 36.3615) + 1 by 1 by 1 processor grid + 32000 atoms + 32000 velocities + 27723 bonds + 40467 angles + 56829 dihedrals + 1034 impropers + 4 = max # of 1-2 neighbors + 12 = max # of 1-3 neighbors + 24 = max # of 1-4 neighbors + 26 = max # of special neighbors + +fix 1 all shake 0.0001 5 0 m 1.0 a 232 + 1617 = # of size 2 clusters + 3633 = # of size 3 clusters + 747 = # of size 4 clusters + 4233 = # of frozen angles +fix 2 all npt 300.0 300.0 100.0 aniso NULL NULL NULL NULL 0.0 0.0 1000.0 + +special_bonds charmm + +thermo 50 +thermo_style multi +timestep 2.0 + +run 100 +PPPM initialization ... + G vector = 0.245875 + grid = 24 32 30 + RMS precision = 8.76365e-05 + brick FFT buffer size/proc = 37555 23040 11655 +Memory usage per processor = 134.779 Mbytes +---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- +TotEng = -25355.8254 KinEng = 21444.8313 Temp = 299.0397 +PotEng = -46800.6567 E_bond = 2537.9940 E_angle = 10921.3742 +E_dihed = 5211.7865 E_impro = 213.5116 E_vdwl = -2307.8634 +E_coul = 203820.0671 E_long = -267197.5267 Press = -142.0456 +Volume = 307995.0335 +---------------- Step 50 ----- CPU = 152.6104 (sec) ---------------- +TotEng = -25329.9175 KinEng = 21500.9583 Temp = 299.8223 +PotEng = -46830.8758 E_bond = 2471.7583 E_angle = 10836.5458 +E_dihed = 5239.7029 E_impro = 227.1302 E_vdwl = -1992.9669 +E_coul = 203591.3230 E_long = -267204.3691 Press = 238.4815 +Volume = 308031.8243 +---------------- Step 100 ----- CPU = 309.5271 (sec) ---------------- +TotEng = -25291.5484 KinEng = 21589.5399 Temp = 301.0576 +PotEng = -46881.0883 E_bond = 2568.0537 E_angle = 10781.7480 +E_dihed = 5198.3744 E_impro = 216.6829 E_vdwl = -1898.4511 +E_coul = 203451.2661 E_long = -267198.7623 Press = 10.7451 +Volume = 308134.7692 +Loop time of 309.527 on 1 procs for 100 steps with 32000 atoms + +Pair time (%) = 231.215 (74.6994) +Bond time (%) = 6.3242 (2.04318) +Kspce time (%) = 19.1711 (6.19366) +Neigh time (%) = 46.0779 (14.8865) +Comm time (%) = 0.796922 (0.257464) +Outpt time (%) = 0.002562 (0.000827714) +Other time (%) = 5.93944 (1.91888) + +FFT time (% of Kspce) = 3.96566 (20.6857) +FFT Gflps 3d 1d-only = 0.11672 0.259612 + +Nlocal: 32000 ave 32000 max 32000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 47962 ave 47962 max 47962 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1.2028e+07 ave 1.2028e+07 max 1.2028e+07 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 12027978 +Ave neighs/atom = 375.874 +Ave special neighs/atom = 7.43187 +Neighbor list builds = 11 +Dangerous builds = 0