diff --git a/bench/log.1Oct06.chain.lmp.fixed.liberty.8 b/bench/log.12Feb07.chain.lmp.fixed.liberty.8 similarity index 78% rename from bench/log.1Oct06.chain.lmp.fixed.liberty.8 rename to bench/log.12Feb07.chain.lmp.fixed.liberty.8 index 924d045a91..22bca8117a 100644 --- a/bench/log.1Oct06.chain.lmp.fixed.liberty.8 +++ b/bench/log.12Feb07.chain.lmp.fixed.liberty.8 @@ -1,4 +1,4 @@ -LAMMPS (1 Oct 2006) +LAMMPS (12 Feb 2007) # FENE beadspring benchmark units lj @@ -35,14 +35,14 @@ Memory usage per processor = 2.55132 Mbytes Step Temp E_pair E_mol TotEng Press 0 0.97029772 0.44484087 20.494523 22.394765 4.6721833 100 0.97000691 0.44751221 20.498199 22.400676 4.7159344 -Loop time of 0.558263 on 8 procs for 100 steps with 32000 atoms +Loop time of 0.567145 on 8 procs for 100 steps with 32000 atoms -Pair time (%) = 0.0848848 (15.2052) -Bond time (%) = 0.0478233 (8.56643) -Neigh time (%) = 0.136857 (24.5147) -Comm time (%) = 0.17255 (30.9083) -Outpt time (%) = 0.000431776 (0.0773427) -Other time (%) = 0.115718 (20.7281) +Pair time (%) = 0.0830945 (14.6514) +Bond time (%) = 0.0505197 (8.90772) +Neigh time (%) = 0.133964 (23.6207) +Comm time (%) = 0.176345 (31.0935) +Outpt time (%) = 0.000548124 (0.0966462) +Other time (%) = 0.122674 (21.6301) Nlocal: 4000 ave 4029 max 3985 min Histogram: 2 0 2 1 2 0 0 0 0 1 diff --git a/bench/log.1Oct06.chain.lmp.fixed.linux.1 b/bench/log.12Feb07.chain.lmp.fixed.linux.1 similarity index 79% rename from bench/log.1Oct06.chain.lmp.fixed.linux.1 rename to bench/log.12Feb07.chain.lmp.fixed.linux.1 index 061c1a8715..d23d2a0eba 100644 --- a/bench/log.1Oct06.chain.lmp.fixed.linux.1 +++ b/bench/log.12Feb07.chain.lmp.fixed.linux.1 @@ -1,4 +1,4 @@ -LAMMPS (1 Oct 2006) +LAMMPS (12 Feb 2007) # FENE beadspring benchmark units lj @@ -35,14 +35,14 @@ Memory usage per processor = 8.45251 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 7.46203 on 1 procs for 100 steps with 32000 atoms +Loop time of 7.89679 on 1 procs for 100 steps with 32000 atoms -Pair time (%) = 2.27111 (30.4355) -Bond time (%) = 0.614795 (8.23898) -Neigh time (%) = 2.60854 (34.9576) -Comm time (%) = 0.387562 (5.19379) -Outpt time (%) = 0.00133 (0.0178236) -Other time (%) = 1.57869 (21.1563) +Pair time (%) = 2.2188 (28.0975) +Bond time (%) = 0.694979 (8.80078) +Neigh time (%) = 2.6686 (33.7934) +Comm time (%) = 0.334908 (4.24106) +Outpt time (%) = 0.000815 (0.0103206) +Other time (%) = 1.97869 (25.0569) Nlocal: 32000 ave 32000 max 32000 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/bench/log.1Oct06.chain.lmp.scaled.liberty.8 b/bench/log.12Feb07.chain.lmp.scaled.liberty.8 similarity index 79% rename from bench/log.1Oct06.chain.lmp.scaled.liberty.8 rename to bench/log.12Feb07.chain.lmp.scaled.liberty.8 index 56766d97b8..20e61ea4d2 100644 --- a/bench/log.1Oct06.chain.lmp.scaled.liberty.8 +++ b/bench/log.12Feb07.chain.lmp.scaled.liberty.8 @@ -1,4 +1,4 @@ -LAMMPS (1 Oct 2006) +LAMMPS (12 Feb 2007) # FENE beadspring benchmark variable x index 1 @@ -46,18 +46,18 @@ thermo 100 timestep 0.012 run 100 -Memory usage per processor = 10.1502 Mbytes +Memory usage per processor = 10.0158 Mbytes Step Temp E_pair E_mol TotEng Press 0 0.97027119 0.44484087 20.494523 22.394765 4.6721833 100 0.97424237 0.44152909 20.501694 22.404581 4.6873411 -Loop time of 5.67904 on 8 procs for 100 steps with 256000 atoms +Loop time of 5.82027 on 8 procs for 100 steps with 256000 atoms -Pair time (%) = 1.11213 (19.5831) -Bond time (%) = 0.547845 (9.64677) -Neigh time (%) = 1.54568 (27.2173) -Comm time (%) = 1.02577 (18.0624) -Outpt time (%) = 0.00302154 (0.0532051) -Other time (%) = 1.44459 (25.4372) +Pair time (%) = 1.10706 (19.0208) +Bond time (%) = 0.553447 (9.50897) +Neigh time (%) = 1.48756 (25.5583) +Comm time (%) = 1.07831 (18.5267) +Outpt time (%) = 0.0030714 (0.0527707) +Other time (%) = 1.59082 (27.3325) Nlocal: 32000 ave 32058 max 31953 min Histogram: 1 1 0 1 2 1 1 0 0 1 diff --git a/bench/log.1Oct06.chute.lmp.fixed.liberty.8 b/bench/log.12Feb07.chute.lmp.fixed.liberty.8 similarity index 78% rename from bench/log.1Oct06.chute.lmp.fixed.liberty.8 rename to bench/log.12Feb07.chute.lmp.fixed.liberty.8 index 1380e5883c..3d92c1922f 100644 --- a/bench/log.1Oct06.chute.lmp.fixed.liberty.8 +++ b/bench/log.12Feb07.chute.lmp.fixed.liberty.8 @@ -1,4 +1,4 @@ -LAMMPS (1 Oct 2006) +LAMMPS (12 Feb 2007) # LAMMPS benchmark of granular flow # chute flow of 32000 atoms with frozen base at 26 degrees @@ -34,16 +34,16 @@ thermo 100 run 100 Memory usage per processor = 9.31091 Mbytes -Step Atoms Trans-KE Rot-KE Volume +Step Atoms KinEng RotKEgrn Volume 0 32000 784139.13 1601.1263 29830.88 100 32000 784289.99 1571.0137 29831.804 -Loop time of 0.696548 on 8 procs for 100 steps with 32000 atoms +Loop time of 0.712546 on 8 procs for 100 steps with 32000 atoms -Pair time (%) = 0.306387 (43.9864) -Neigh time (%) = 0.0181609 (2.60727) -Comm time (%) = 0.160018 (22.9731) -Outpt time (%) = 0.000968486 (0.139041) -Other time (%) = 0.211014 (30.2942) +Pair time (%) = 0.318114 (44.6448) +Neigh time (%) = 0.0166372 (2.33489) +Comm time (%) = 0.164817 (23.1307) +Outpt time (%) = 0.000648975 (0.0910784) +Other time (%) = 0.212329 (29.7986) Nlocal: 4000 ave 4005 max 3995 min Histogram: 4 0 0 0 0 0 0 0 0 4 diff --git a/bench/log.1Oct06.chute.lmp.fixed.linux.1 b/bench/log.12Feb07.chute.lmp.fixed.linux.1 similarity index 78% rename from bench/log.1Oct06.chute.lmp.fixed.linux.1 rename to bench/log.12Feb07.chute.lmp.fixed.linux.1 index d975aaa5de..b6911a8f1b 100644 --- a/bench/log.1Oct06.chute.lmp.fixed.linux.1 +++ b/bench/log.12Feb07.chute.lmp.fixed.linux.1 @@ -1,4 +1,4 @@ -LAMMPS (1 Oct 2006) +LAMMPS (12 Feb 2007) # LAMMPS benchmark of granular flow # chute flow of 32000 atoms with frozen base at 26 degrees @@ -34,16 +34,16 @@ thermo 100 run 100 Memory usage per processor = 30.7824 Mbytes -Step Atoms Trans-KE Rot-KE Volume +Step Atoms KinEng RotKEgrn Volume 0 32000 784139.13 1601.1263 29830.88 100 32000 784289.99 1571.0137 29831.804 -Loop time of 7.0548 on 1 procs for 100 steps with 32000 atoms +Loop time of 6.95992 on 1 procs for 100 steps with 32000 atoms -Pair time (%) = 4.59052 (65.0694) -Neigh time (%) = 0.444649 (6.30278) -Comm time (%) = 0.263586 (3.73626) -Outpt time (%) = 0.002312 (0.032772) -Other time (%) = 1.75374 (24.8588) +Pair time (%) = 4.73089 (67.9733) +Neigh time (%) = 0.454631 (6.53213) +Comm time (%) = 0.250711 (3.60221) +Outpt time (%) = 0.00157 (0.0225577) +Other time (%) = 1.52212 (21.8698) Nlocal: 32000 ave 32000 max 32000 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/bench/log.12Feb07.chute.lmp.scaled.liberty.8 b/bench/log.12Feb07.chute.lmp.scaled.liberty.8 new file mode 100644 index 0000000000..9b5bdc82d1 --- /dev/null +++ b/bench/log.12Feb07.chute.lmp.scaled.liberty.8 @@ -0,0 +1,67 @@ +LAMMPS (12 Feb 2007) +# LAMMPS benchmark of granular flow +# chute flow of 32000 atoms with frozen base at 26 degrees + +variable x index 1 +variable y index 1 + +units lj +atom_style granular +boundary p p fs +newton off + +read_data data.chute + 2 by 2 by 2 processor grid + 32000 atoms + 32000 velocities + +replicate $x $y 1 +replicate 2 $y 1 +replicate 2 4 1 + 2 by 4 by 1 processor grid + 256000 atoms + +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 +7296 atoms in group bottom +group active subtract all bottom +248704 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 = 32.76 Mbytes +Step Atoms KinEng RotKEgrn Volume + 0 256000 6273113 12809.01 238647.04 + 100 256000 6274319.9 12568.11 238654.43 +Loop time of 5.47474 on 8 procs for 100 steps with 256000 atoms + +Pair time (%) = 2.62579 (47.9619) +Neigh time (%) = 0.159791 (2.9187) +Comm time (%) = 0.68137 (12.4457) +Outpt time (%) = 0.00449485 (0.0821015) +Other time (%) = 2.0033 (36.5916) + +Nlocal: 32000 ave 32000 max 32000 min +Histogram: 8 0 0 0 0 0 0 0 0 0 +Nghost: 5463 ave 5463 max 5463 min +Histogram: 8 0 0 0 0 0 0 0 0 0 +Neighs: 115133 ave 115133 max 115133 min +Histogram: 8 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 921064 +Ave neighs/atom = 3.59791 +Neighbor list builds = 2 +Dangerous builds = 0 diff --git a/bench/log.1Oct06.eam.lmp.fixed.liberty.8 b/bench/log.12Feb07.eam.lmp.fixed.liberty.8 similarity index 56% rename from bench/log.1Oct06.eam.lmp.fixed.liberty.8 rename to bench/log.12Feb07.eam.lmp.fixed.liberty.8 index 984115f9c1..73293f44e6 100644 --- a/bench/log.1Oct06.eam.lmp.fixed.liberty.8 +++ b/bench/log.12Feb07.eam.lmp.fixed.liberty.8 @@ -1,4 +1,4 @@ -LAMMPS (1 Oct 2006) +LAMMPS (12 Feb 2007) # bulk Cu lattice variable x index 20 @@ -9,6 +9,7 @@ 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 @@ -35,25 +36,25 @@ thermo 50 run 100 Memory usage per processor = 2.51765 Mbytes Step Temp E_pair E_mol TotEng Press - 0 1600 -113280 0 -106662.35 18700.769 - 50 781.34228 -109870.68 0 -106639.02 52610.512 - 100 792.17919 -109916.28 0 -106639.81 51732.452 -Loop time of 2.76732 on 8 procs for 100 steps with 32000 atoms + 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 2.74317 on 8 procs for 100 steps with 32000 atoms -Pair time (%) = 2.17097 (78.4503) -Neigh time (%) = 0.18389 (6.64505) -Comm time (%) = 0.337954 (12.2123) -Outpt time (%) = 0.000817209 (0.0295307) -Other time (%) = 0.0736872 (2.66277) +Pair time (%) = 2.15412 (78.5268) +Neigh time (%) = 0.18556 (6.76443) +Comm time (%) = 0.321706 (11.7275) +Outpt time (%) = 0.00110888 (0.0404235) +Other time (%) = 0.0806725 (2.94085) Nlocal: 4000 ave 4026 max 3981 min Histogram: 1 1 0 2 1 2 0 0 0 1 Nghost: 5840.62 ave 5860 max 5815 min Histogram: 1 0 0 0 3 0 2 0 1 1 -Neighs: 151237 ave 152083 max 150650 min -Histogram: 2 1 0 0 3 0 1 0 0 1 +Neighs: 151237 ave 152083 max 150648 min +Histogram: 2 1 0 0 3 1 0 0 0 1 -Total # of neighbors = 1209898 -Ave neighs/atom = 37.8093 +Total # of neighbors = 1209894 +Ave neighs/atom = 37.8092 Neighbor list builds = 13 Dangerous builds = 0 diff --git a/bench/log.1Oct06.eam.lmp.fixed.linux.1 b/bench/log.12Feb07.eam.lmp.fixed.linux.1 similarity index 57% rename from bench/log.1Oct06.eam.lmp.fixed.linux.1 rename to bench/log.12Feb07.eam.lmp.fixed.linux.1 index ea9bc73fc1..c02ca2ce5c 100644 --- a/bench/log.1Oct06.eam.lmp.fixed.linux.1 +++ b/bench/log.12Feb07.eam.lmp.fixed.linux.1 @@ -1,4 +1,4 @@ -LAMMPS (1 Oct 2006) +LAMMPS (12 Feb 2007) # bulk Cu lattice variable x index 20 @@ -9,6 +9,7 @@ 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 @@ -35,25 +36,25 @@ thermo 50 run 100 Memory usage per processor = 15.1091 Mbytes Step Temp E_pair E_mol TotEng Press - 0 1600 -113280 0 -106662.35 18700.769 - 50 781.34228 -109870.68 0 -106639.02 52610.512 - 100 792.17919 -109916.28 0 -106639.81 51732.452 -Loop time of 31.1581 on 1 procs for 100 steps with 32000 atoms + 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 30.7455 on 1 procs for 100 steps with 32000 atoms -Pair time (%) = 27.3229 (87.6912) -Neigh time (%) = 2.60888 (8.37301) -Comm time (%) = 0.368158 (1.18158) -Outpt time (%) = 0.001816 (0.00582833) -Other time (%) = 0.85635 (2.7484) +Pair time (%) = 26.8708 (87.3973) +Neigh time (%) = 2.73064 (8.88142) +Comm time (%) = 0.334074 (1.08658) +Outpt time (%) = 0.00196 (0.00637491) +Other time (%) = 0.808084 (2.6283) 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: 1.2099e+06 ave 1.2099e+06 max 1.2099e+06 min +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 = 1209898 -Ave neighs/atom = 37.8093 +Total # of neighbors = 1209894 +Ave neighs/atom = 37.8092 Neighbor list builds = 13 Dangerous builds = 0 diff --git a/bench/log.1Oct06.eam.lmp.scaled.liberty.8 b/bench/log.12Feb07.eam.lmp.scaled.liberty.8 similarity index 55% rename from bench/log.1Oct06.eam.lmp.scaled.liberty.8 rename to bench/log.12Feb07.eam.lmp.scaled.liberty.8 index fa09d6e583..43510e7dbf 100644 --- a/bench/log.1Oct06.eam.lmp.scaled.liberty.8 +++ b/bench/log.12Feb07.eam.lmp.scaled.liberty.8 @@ -1,4 +1,4 @@ -LAMMPS (1 Oct 2006) +LAMMPS (12 Feb 2007) # bulk Cu lattice variable x index 20 @@ -9,6 +9,7 @@ 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 40 0 $y 0 $z region box block 0 40 0 40 0 $z @@ -35,25 +36,25 @@ thermo 50 run 100 Memory usage per processor = 14.9873 Mbytes Step Temp E_pair E_mol TotEng Press - 0 1600 -906240 0 -853297.36 18701.28 - 50 799.87665 -879587.33 0 -853120.09 51528.346 - 100 784.7092 -879087.36 0 -853121.99 51929.574 -Loop time of 23.074 on 8 procs for 100 steps with 256000 atoms + 0 1600 -906240 0 -853295.25 18704.085 + 50 799.88728 -879586.61 0 -853117.96 51535.434 + 100 784.70888 -879086.24 0 -853119.86 51937.46 +Loop time of 23.2889 on 8 procs for 100 steps with 256000 atoms -Pair time (%) = 18.7307 (81.1765) -Neigh time (%) = 1.95514 (8.47332) -Comm time (%) = 1.47881 (6.40896) -Outpt time (%) = 0.00384498 (0.0166636) -Other time (%) = 0.905552 (3.92455) +Pair time (%) = 19.0116 (81.6336) +Neigh time (%) = 1.94885 (8.36816) +Comm time (%) = 1.4661 (6.29526) +Outpt time (%) = 0.00339171 (0.0145637) +Other time (%) = 0.85899 (3.68841) Nlocal: 32000 ave 32128 max 31853 min -Histogram: 1 0 1 1 0 1 1 2 0 1 +Histogram: 1 0 0 2 0 1 1 2 0 1 Nghost: 19909.9 ave 20057 max 19782 min Histogram: 1 0 2 1 1 0 1 1 0 1 -Neighs: 1.20868e+06 ave 1.21395e+06 max 1.20305e+06 min +Neighs: 1.20868e+06 ave 1.21395e+06 max 1.20304e+06 min Histogram: 1 2 0 0 0 0 2 2 0 1 -Total # of neighbors = 9669468 -Ave neighs/atom = 37.7714 +Total # of neighbors = 9669450 +Ave neighs/atom = 37.7713 Neighbor list builds = 14 Dangerous builds = 0 diff --git a/bench/log.1Oct06.lj.lmp.fixed.liberty.8 b/bench/log.12Feb07.lj.lmp.fixed.liberty.8 similarity index 78% rename from bench/log.1Oct06.lj.lmp.fixed.liberty.8 rename to bench/log.12Feb07.lj.lmp.fixed.liberty.8 index da3c2576f9..cb50b6b595 100644 --- a/bench/log.1Oct06.lj.lmp.fixed.liberty.8 +++ b/bench/log.12Feb07.lj.lmp.fixed.liberty.8 @@ -1,4 +1,4 @@ -LAMMPS (1 Oct 2006) +LAMMPS (12 Feb 2007) # 3d Lennard-Jones melt variable x index 20 @@ -9,6 +9,7 @@ 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 @@ -35,13 +36,13 @@ Memory usage per processor = 2.13618 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 1.2329 on 8 procs for 100 steps with 32000 atoms +Loop time of 1.30724 on 8 procs for 100 steps with 32000 atoms -Pair time (%) = 0.803863 (65.2008) -Neigh time (%) = 0.0741274 (6.01243) -Comm time (%) = 0.294729 (23.9053) -Outpt time (%) = 0.000427932 (0.0347093) -Other time (%) = 0.059756 (4.84677) +Pair time (%) = 0.816335 (62.4473) +Neigh time (%) = 0.0767174 (5.86866) +Comm time (%) = 0.352994 (27.003) +Outpt time (%) = 0.000502974 (0.0384761) +Other time (%) = 0.060688 (4.64247) Nlocal: 4000 ave 4038 max 3962 min Histogram: 2 1 0 1 0 0 2 0 0 2 @@ -54,4 +55,3 @@ Total # of neighbors = 1203529 Ave neighs/atom = 37.6103 Neighbor list builds = 5 Dangerous builds = 0 - diff --git a/bench/log.1Oct06.lj.lmp.fixed.linux.1 b/bench/log.12Feb07.lj.lmp.fixed.linux.1 similarity index 78% rename from bench/log.1Oct06.lj.lmp.fixed.linux.1 rename to bench/log.12Feb07.lj.lmp.fixed.linux.1 index 28f97480ff..5eb6005a0d 100644 --- a/bench/log.1Oct06.lj.lmp.fixed.linux.1 +++ b/bench/log.12Feb07.lj.lmp.fixed.linux.1 @@ -1,4 +1,4 @@ -LAMMPS (1 Oct 2006) +LAMMPS (12 Feb 2007) # 3d Lennard-Jones melt variable x index 20 @@ -9,6 +9,7 @@ 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 @@ -35,13 +36,13 @@ Memory usage per processor = 13.278 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 15.8447 on 1 procs for 100 steps with 32000 atoms +Loop time of 14.3764 on 1 procs for 100 steps with 32000 atoms -Pair time (%) = 13.7396 (86.7142) -Neigh time (%) = 1.07461 (6.78214) -Comm time (%) = 0.327973 (2.06993) -Outpt time (%) = 0.001538 (0.00970674) -Other time (%) = 0.700972 (4.42403) +Pair time (%) = 11.9406 (83.0576) +Neigh time (%) = 1.49862 (10.4242) +Comm time (%) = 0.27036 (1.88059) +Outpt time (%) = 0.000846 (0.00588466) +Other time (%) = 0.665877 (4.63175) Nlocal: 32000 ave 32000 max 32000 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -54,4 +55,3 @@ Total # of neighbors = 1203529 Ave neighs/atom = 37.6103 Neighbor list builds = 5 Dangerous builds = 0 - diff --git a/bench/log.1Oct06.lj.lmp.scaled.liberty.8 b/bench/log.12Feb07.lj.lmp.scaled.liberty.8 similarity index 78% rename from bench/log.1Oct06.lj.lmp.scaled.liberty.8 rename to bench/log.12Feb07.lj.lmp.scaled.liberty.8 index b14bb9b332..a6eaefc261 100644 --- a/bench/log.1Oct06.lj.lmp.scaled.liberty.8 +++ b/bench/log.12Feb07.lj.lmp.scaled.liberty.8 @@ -1,4 +1,4 @@ -LAMMPS (1 Oct 2006) +LAMMPS (12 Feb 2007) # 3d Lennard-Jones melt variable x index 20 @@ -9,6 +9,7 @@ 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 40 0 $y 0 $z region box block 0 40 0 40 0 $z @@ -35,13 +36,13 @@ Memory usage per processor = 13.1944 Mbytes Step Temp E_pair E_mol TotEng Press 0 1.44 -6.7733681 0 -4.6133765 -5.019674 100 0.7616931 -5.7642895 0 -4.6217544 0.20907141 -Loop time of 9.80536 on 8 procs for 100 steps with 256000 atoms +Loop time of 9.93393 on 8 procs for 100 steps with 256000 atoms -Pair time (%) = 7.10165 (72.4262) -Neigh time (%) = 0.641534 (6.54269) -Comm time (%) = 1.25001 (12.7483) -Outpt time (%) = 0.00192311 (0.0196129) -Other time (%) = 0.810236 (8.2632) +Pair time (%) = 7.17714 (72.2488) +Neigh time (%) = 0.639012 (6.43262) +Comm time (%) = 1.32449 (13.333) +Outpt time (%) = 0.00168276 (0.0169395) +Other time (%) = 0.791604 (7.96869) Nlocal: 32000 ave 32077 max 31945 min Histogram: 2 2 0 1 0 0 0 1 1 1 @@ -54,4 +55,3 @@ Total # of neighbors = 9628940 Ave neighs/atom = 37.613 Neighbor list builds = 5 Dangerous builds = 0 - diff --git a/bench/log.1Oct06.rhodo.lmp.fixed.liberty.8 b/bench/log.12Feb07.rhodo.lmp.fixed.liberty.8 similarity index 54% rename from bench/log.1Oct06.rhodo.lmp.fixed.liberty.8 rename to bench/log.12Feb07.rhodo.lmp.fixed.liberty.8 index f293e1d583..ac0867ee57 100644 --- a/bench/log.1Oct06.rhodo.lmp.fixed.liberty.8 +++ b/bench/log.12Feb07.rhodo.lmp.fixed.liberty.8 @@ -1,4 +1,4 @@ -LAMMPS (1 Oct 2006) +LAMMPS (12 Feb 2007) # Rhodopsin model units real @@ -51,35 +51,35 @@ PPPM initialization ... brick FFT buffer size/proc = 7140 3072 3780 Memory usage per processor = 29.8784 Mbytes ---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = -25355.8070 KinEng = 21444.8287 Temp = 299.0420 -PotEng = -46800.6357 E_bond = 2537.9940 E_angle = 10921.3742 +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 = 203819.9996 E_long = -267197.4382 Press = -142.0854 +E_coul = 203820.0671 E_long = -267197.5267 Press = -142.0456 Volume = 307995.0335 ----------------- Step 50 ----- CPU = 10.3500 (sec) ---------------- -TotEng = -25330.0515 KinEng = 21500.8719 Temp = 299.8235 -PotEng = -46830.9234 E_bond = 2471.7510 E_angle = 10836.5171 -E_dihed = 5239.6981 E_impro = 227.1295 E_vdwl = -1992.9813 -E_coul = 203591.2432 E_long = -267204.2808 Press = 238.5401 -Volume = 308031.8248 ----------------- Step 100 ----- CPU = 21.1191 (sec) ---------------- -TotEng = -25291.9828 KinEng = 21589.3087 Temp = 301.0567 -PotEng = -46881.2915 E_bond = 2568.0314 E_angle = 10781.6607 -E_dihed = 5198.3574 E_impro = 216.6809 E_vdwl = -1898.4756 -E_coul = 203451.1288 E_long = -267198.6749 Press = 10.7061 -Volume = 308134.7569 -Loop time of 21.1201 on 8 procs for 100 steps with 32000 atoms +---------------- Step 50 ----- CPU = 9.4108 (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 = 19.1853 (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 19.1859 on 8 procs for 100 steps with 32000 atoms -Pair time (%) = 13.2797 (62.8773) -Bond time (%) = 0.57078 (2.70255) -Kspce time (%) = 3.77787 (17.8876) -Neigh time (%) = 1.58397 (7.49984) -Comm time (%) = 0.793642 (3.75777) -Outpt time (%) = 0.00181401 (0.00858903) -Other time (%) = 1.11227 (5.2664) +Pair time (%) = 12.5105 (65.2066) +Bond time (%) = 0.52636 (2.74347) +Kspce time (%) = 2.62125 (13.6624) +Neigh time (%) = 1.56684 (8.16665) +Comm time (%) = 0.816595 (4.25623) +Outpt time (%) = 0.00121596 (0.00633781) +Other time (%) = 1.14317 (5.95836) -FFT time (% of Kspce) = 0.459179 (12.1545) -FFT Gflps 3d 1d-only = 1.00804 7.35704 +FFT time (% of Kspce) = 0.501384 (19.1277) +FFT Gflps 3d 1d-only = 0.92319 7.31311 Nlocal: 4000 ave 4083 max 3940 min Histogram: 2 1 0 1 2 0 0 0 1 1 @@ -88,7 +88,7 @@ Histogram: 1 0 0 2 0 1 0 0 2 2 Neighs: 1.5035e+06 ave 1.55024e+06 max 1.46322e+06 min Histogram: 2 0 1 0 2 1 0 0 0 2 -Total # of neighbors = 12027974 +Total # of neighbors = 12027978 Ave neighs/atom = 375.874 Ave special neighs/atom = 7.43187 Neighbor list builds = 11 diff --git a/bench/log.1Oct06.rhodo.lmp.fixed.linux.1 b/bench/log.12Feb07.rhodo.lmp.fixed.linux.1 similarity index 54% rename from bench/log.1Oct06.rhodo.lmp.fixed.linux.1 rename to bench/log.12Feb07.rhodo.lmp.fixed.linux.1 index b1efb07e35..7ae73508a5 100644 --- a/bench/log.1Oct06.rhodo.lmp.fixed.linux.1 +++ b/bench/log.12Feb07.rhodo.lmp.fixed.linux.1 @@ -1,4 +1,4 @@ -LAMMPS (1 Oct 2006) +LAMMPS (12 Feb 2007) # Rhodopsin model units real @@ -51,35 +51,35 @@ PPPM initialization ... brick FFT buffer size/proc = 37555 23040 11655 Memory usage per processor = 134.397 Mbytes ---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = -25355.8070 KinEng = 21444.8287 Temp = 299.0420 -PotEng = -46800.6357 E_bond = 2537.9940 E_angle = 10921.3742 +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 = 203819.9996 E_long = -267197.4382 Press = -142.0854 +E_coul = 203820.0671 E_long = -267197.5267 Press = -142.0456 Volume = 307995.0335 ----------------- Step 50 ----- CPU = 158.6744 (sec) ---------------- -TotEng = -25330.0515 KinEng = 21500.8719 Temp = 299.8235 -PotEng = -46830.9234 E_bond = 2471.7510 E_angle = 10836.5171 -E_dihed = 5239.6981 E_impro = 227.1295 E_vdwl = -1992.9813 -E_coul = 203591.2432 E_long = -267204.2808 Press = 238.5401 -Volume = 308031.8248 ----------------- Step 100 ----- CPU = 322.3292 (sec) ---------------- -TotEng = -25291.9828 KinEng = 21589.3087 Temp = 301.0567 -PotEng = -46881.2915 E_bond = 2568.0314 E_angle = 10781.6607 -E_dihed = 5198.3574 E_impro = 216.6809 E_vdwl = -1898.4756 -E_coul = 203451.1288 E_long = -267198.6749 Press = 10.7061 -Volume = 308134.7569 -Loop time of 322.329 on 1 procs for 100 steps with 32000 atoms +---------------- Step 50 ----- CPU = 156.2625 (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 = 317.1181 (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 317.119 on 1 procs for 100 steps with 32000 atoms -Pair time (%) = 239.178 (74.203) -Bond time (%) = 7.33387 (2.27527) -Kspce time (%) = 19.0626 (5.914) -Neigh time (%) = 49.7111 (15.4224) -Comm time (%) = 0.930179 (0.28858) -Outpt time (%) = 0.003927 (0.00121832) -Other time (%) = 6.10957 (1.89544) +Pair time (%) = 232.058 (73.177) +Bond time (%) = 7.36005 (2.32091) +Kspce time (%) = 19.7418 (6.22536) +Neigh time (%) = 51.2461 (16.1599) +Comm time (%) = 0.820785 (0.258825) +Outpt time (%) = 0.002893 (0.000912275) +Other time (%) = 5.88915 (1.85708) -FFT time (% of Kspce) = 4.06694 (21.3347) -FFT Gflps 3d 1d-only = 0.113814 0.261395 +FFT time (% of Kspce) = 3.83548 (19.4282) +FFT Gflps 3d 1d-only = 0.120682 0.247042 Nlocal: 32000 ave 32000 max 32000 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -88,7 +88,7 @@ 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 = 12027974 +Total # of neighbors = 12027978 Ave neighs/atom = 375.874 Ave special neighs/atom = 7.43187 Neighbor list builds = 11 diff --git a/bench/log.1Oct06.rhodo.lmp.scaled.liberty.8 b/bench/log.12Feb07.rhodo.lmp.scaled.liberty.8 similarity index 58% rename from bench/log.1Oct06.rhodo.lmp.scaled.liberty.8 rename to bench/log.12Feb07.rhodo.lmp.scaled.liberty.8 index 47349c0a43..0c0129a870 100644 --- a/bench/log.1Oct06.rhodo.lmp.scaled.liberty.8 +++ b/bench/log.12Feb07.rhodo.lmp.scaled.liberty.8 @@ -1,4 +1,4 @@ -LAMMPS (1 Oct 2006) +LAMMPS (12 Feb 2007) # Rhodopsin model variable x index 1 @@ -69,37 +69,37 @@ PPPM initialization ... grid = 48 64 60 RMS precision = 8.76365e-05 brick FFT buffer size/proc = 37555 24576 11655 -Memory usage per processor = 140.353 Mbytes +Memory usage per processor = 138.693 Mbytes ---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = -202846.4560 KinEng = 171558.6298 Temp = 299.0311 -PotEng = -374405.0858 E_bond = 20303.9521 E_angle = 87370.9937 +TotEng = -202846.6035 KinEng = 171558.6503 Temp = 299.0288 +PotEng = -374405.2538 E_bond = 20303.9521 E_angle = 87370.9937 E_dihed = 41694.2920 E_impro = 1708.0927 E_vdwl = -18462.9073 -E_coul = 1630559.9965 E_long = -2137579.5054 Press = -142.0854 +E_coul = 1630560.5366 E_long = -2137580.2135 Press = -142.0456 Volume = 2463960.2680 ----------------- Step 50 ----- CPU = 80.3339 (sec) ---------------- -TotEng = -202634.6400 KinEng = 172010.0889 Temp = 299.8180 -PotEng = -374644.7289 E_bond = 19774.2719 E_angle = 86693.1834 -E_dihed = 41917.7603 E_impro = 1817.0606 E_vdwl = -15943.4739 -E_coul = 1628730.7042 E_long = -2137634.2354 Press = 238.6347 -Volume = 2464254.6396 ----------------- Step 100 ----- CPU = 165.2014 (sec) ---------------- -TotEng = -202318.7870 KinEng = 172723.1177 Temp = 301.0609 -PotEng = -375041.9047 E_bond = 20545.0687 E_angle = 86256.5048 -E_dihed = 41587.4799 E_impro = 1733.5220 E_vdwl = -15187.0971 -E_coul = 1627611.9671 E_long = -2137589.3501 Press = 10.9015 -Volume = 2465078.6410 -Loop time of 165.202 on 8 procs for 100 steps with 256000 atoms +---------------- Step 50 ----- CPU = 72.8553 (sec) ---------------- +TotEng = -202633.5610 KinEng = 172010.7811 Temp = 299.8169 +PotEng = -374644.3420 E_bond = 19774.3302 E_angle = 86693.4128 +E_dihed = 41917.7989 E_impro = 1817.0662 E_vdwl = -15943.3555 +E_coul = 1628731.3465 E_long = -2137634.9412 Press = 238.5780 +Volume = 2464254.6355 +---------------- Step 100 ----- CPU = 150.8302 (sec) ---------------- +TotEng = -202315.0204 KinEng = 172724.9944 Temp = 301.0618 +PotEng = -375040.0148 E_bond = 20545.2484 E_angle = 86257.2003 +E_dihed = 41587.6129 E_impro = 1733.5368 E_vdwl = -15186.8930 +E_coul = 1627613.3289 E_long = -2137590.0491 Press = 10.9720 +Volume = 2465078.7315 +Loop time of 150.831 on 8 procs for 100 steps with 256000 atoms -Pair time (%) = 109.485 (66.2732) -Bond time (%) = 4.55416 (2.75672) -Kspce time (%) = 26.1207 (15.8114) -Neigh time (%) = 14.7538 (8.93074) -Comm time (%) = 2.72842 (1.65156) -Outpt time (%) = 0.00508916 (0.00308057) -Other time (%) = 7.55527 (4.57335) +Pair time (%) = 101.656 (67.3972) +Bond time (%) = 4.32254 (2.86581) +Kspce time (%) = 20.0325 (13.2814) +Neigh time (%) = 14.8069 (9.81688) +Comm time (%) = 2.77154 (1.83751) +Outpt time (%) = 0.00373158 (0.00247401) +Other time (%) = 7.23789 (4.79867) -FFT time (% of Kspce) = 6.32901 (24.2299) -FFT Gflps 3d 1d-only = 0.7062 7.01015 +FFT time (% of Kspce) = 5.40172 (26.9648) +FFT Gflps 3d 1d-only = 0.827431 7.20053 Nlocal: 32000 ave 32000 max 32000 min Histogram: 8 0 0 0 0 0 0 0 0 0 @@ -108,7 +108,7 @@ Histogram: 8 0 0 0 0 0 0 0 0 0 Neighs: 1.2028e+07 ave 1.2057e+07 max 1.19989e+07 min Histogram: 4 0 0 0 0 0 0 0 0 4 -Total # of neighbors = 96223728 +Total # of neighbors = 96223696 Ave neighs/atom = 375.874 Ave special neighs/atom = 7.43187 Neighbor list builds = 11 diff --git a/bench/log.1Oct06.chute.lmp.scaled.liberty.8 b/bench/log.1Oct06.chute.lmp.scaled.liberty.8 deleted file mode 100644 index 655e8e2dee..0000000000 --- a/bench/log.1Oct06.chute.lmp.scaled.liberty.8 +++ /dev/null @@ -1,45 +0,0 @@ -LAMMPS (1 Oct 2006) -# LAMMPS benchmark of granular flow -# chute flow of 32000 atoms with frozen base at 26 degrees - -variable x index 1 -variable y index 1 - -units lj -atom_style granular -boundary p p fs -newton off - -read_data data.chute - 2 by 2 by 2 processor grid - 32000 atoms - 32000 velocities - -replicate $x $y 1 -replicate 2 $y 1 -replicate 2 4 1 - 2 by 4 by 1 processor grid - 256000 atoms - -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 -7296 atoms in group bottom -group active subtract all bottom -248704 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 -ERROR: Pair style peri requires atoms have IDs