diff --git a/bench/in.chute b/bench/in.chute index b2eeaa7464..985f4140e2 100644 --- a/bench/in.chute +++ b/bench/in.chute @@ -5,6 +5,7 @@ units lj atom_style granular boundary p p fs newton off +communicate single vel yes read_data data.chute diff --git a/bench/in.chute.scaled b/bench/in.chute.scaled index 9d7a62105d..583fd70d67 100644 --- a/bench/in.chute.scaled +++ b/bench/in.chute.scaled @@ -8,6 +8,7 @@ units lj atom_style granular boundary p p fs newton off +communicate single vel yes read_data data.chute diff --git a/bench/log.7Jul09.chain.fixed.linux.1 b/bench/log.15Jan10.chain.fixed.linux.1 similarity index 65% rename from bench/log.7Jul09.chain.fixed.linux.1 rename to bench/log.15Jan10.chain.fixed.linux.1 index 2cf081f283..93fe50f6d0 100644 --- a/bench/log.7Jul09.chain.fixed.linux.1 +++ b/bench/log.15Jan10.chain.fixed.linux.1 @@ -1,4 +1,4 @@ -LAMMPS (7 Jul 2009) +LAMMPS (15 Jan 2010) # FENE beadspring benchmark units lj @@ -35,25 +35,25 @@ run 100 Memory usage per processor = 8.37288 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 1.95257 on 1 procs for 100 steps with 32000 atoms + 100 0.9729966 0.4361122 20.507698 22.40326 4.6548819 +Loop time of 1.90831 on 1 procs for 100 steps with 32000 atoms -Pair time (%) = 0.495523 (25.3779) -Bond time (%) = 0.247278 (12.6642) -Neigh time (%) = 0.74267 (38.0354) -Comm time (%) = 0.0562346 (2.88002) -Outpt time (%) = 0.000204802 (0.0104888) -Other time (%) = 0.410665 (21.0319) +Pair time (%) = 0.441165 (23.118) +Bond time (%) = 0.289828 (15.1876) +Neigh time (%) = 0.70849 (37.1265) +Comm time (%) = 0.057091 (2.9917) +Outpt time (%) = 0.000185966 (0.00974507) +Other time (%) = 0.411554 (21.5664) 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 +Nghost: 9493 ave 9493 max 9493 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 155877 ave 155877 max 155877 min +Neighs: 155873 ave 155873 max 155873 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 155877 -Ave neighs/atom = 4.87116 +Total # of neighbors = 155873 +Ave neighs/atom = 4.87103 Ave special neighs/atom = 1.98 Neighbor list builds = 25 Dangerous builds = 0 diff --git a/bench/log.7Jul09.chain.fixed.linux.4 b/bench/log.15Jan10.chain.fixed.linux.4 similarity index 58% rename from bench/log.7Jul09.chain.fixed.linux.4 rename to bench/log.15Jan10.chain.fixed.linux.4 index 679796fd14..e99e01213e 100644 --- a/bench/log.7Jul09.chain.fixed.linux.4 +++ b/bench/log.15Jan10.chain.fixed.linux.4 @@ -1,4 +1,4 @@ -LAMMPS (7 Jul 2009) +LAMMPS (15 Jan 2010) # FENE beadspring benchmark units lj @@ -35,25 +35,25 @@ run 100 Memory usage per processor = 3.56846 Mbytes Step Temp E_pair E_mol TotEng Press 0 0.97029772 0.44484087 20.494523 22.394765 4.6721833 - 100 0.96717514 0.4422441 20.503712 22.396674 4.6686541 -Loop time of 0.512345 on 4 procs for 100 steps with 32000 atoms + 100 0.97145835 0.43803883 20.502691 22.397872 4.626988 +Loop time of 0.503127 on 4 procs for 100 steps with 32000 atoms -Pair time (%) = 0.086697 (16.9216) -Bond time (%) = 0.0585724 (11.4322) -Neigh time (%) = 0.164889 (32.1832) -Comm time (%) = 0.0972116 (18.9739) -Outpt time (%) = 0.000659764 (0.128773) -Other time (%) = 0.104315 (20.3603) +Pair time (%) = 0.0849311 (16.8807) +Bond time (%) = 0.0588253 (11.6919) +Neigh time (%) = 0.164552 (32.7059) +Comm time (%) = 0.0952742 (18.9364) +Outpt time (%) = 0.000495017 (0.098388) +Other time (%) = 0.0990493 (19.6867) -Nlocal: 8000 ave 8024 max 7973 min -Histogram: 1 0 0 1 0 0 0 1 0 1 -Nghost: 4169 ave 4212 max 4141 min -Histogram: 1 0 1 1 0 0 0 0 0 1 -Neighs: 38936.2 ave 39212 max 38690 min +Nlocal: 8000 ave 8030 max 7974 min Histogram: 1 0 0 1 0 1 0 0 0 1 +Nghost: 4177 ave 4191 max 4160 min +Histogram: 1 0 0 0 1 0 0 1 0 1 +Neighs: 38995.8 ave 39169 max 38852 min +Histogram: 1 0 0 1 1 0 0 0 0 1 -Total # of neighbors = 155745 -Ave neighs/atom = 4.86703 +Total # of neighbors = 155983 +Ave neighs/atom = 4.87447 Ave special neighs/atom = 1.98 Neighbor list builds = 25 Dangerous builds = 0 diff --git a/bench/log.7Jul09.chain.scaled.linux.4 b/bench/log.15Jan10.chain.scaled.linux.4 similarity index 64% rename from bench/log.7Jul09.chain.scaled.linux.4 rename to bench/log.15Jan10.chain.scaled.linux.4 index b9241f69a2..65beea0d10 100644 --- a/bench/log.7Jul09.chain.scaled.linux.4 +++ b/bench/log.15Jan10.chain.scaled.linux.4 @@ -1,4 +1,4 @@ -LAMMPS (7 Jul 2009) +LAMMPS (15 Jan 2010) # FENE beadspring benchmark variable x index 1 @@ -51,25 +51,25 @@ run 100 Memory usage per processor = 10.0339 Mbytes Step Temp E_pair E_mol TotEng Press 0 0.97027498 0.44484087 20.494523 22.394765 4.6721833 - 100 0.97400897 0.44134715 20.501052 22.403401 4.6879813 -Loop time of 2.50467 on 4 procs for 100 steps with 128000 atoms + 100 0.97682955 0.44239968 20.500229 22.407862 4.6527025 +Loop time of 2.54416 on 4 procs for 100 steps with 128000 atoms -Pair time (%) = 0.519511 (20.7417) -Bond time (%) = 0.265748 (10.6101) -Neigh time (%) = 0.7827 (31.2497) -Comm time (%) = 0.310183 (12.3842) -Outpt time (%) = 0.000760198 (0.0303512) -Other time (%) = 0.625765 (24.984) +Pair time (%) = 0.515168 (20.2491) +Bond time (%) = 0.346376 (13.6146) +Neigh time (%) = 0.768115 (30.1914) +Comm time (%) = 0.288478 (11.3388) +Outpt time (%) = 0.000588775 (0.0231422) +Other time (%) = 0.62543 (24.583) -Nlocal: 32000 ave 32015 max 31986 min -Histogram: 2 0 0 0 0 0 0 0 1 1 -Nghost: 9499 ave 9524 max 9446 min -Histogram: 1 0 0 0 0 0 0 1 0 2 -Neighs: 155798 ave 156103 max 155422 min -Histogram: 1 0 0 0 1 0 0 0 1 1 +Nlocal: 32000 ave 32015 max 31983 min +Histogram: 1 0 1 0 0 0 0 0 1 1 +Nghost: 9492 ave 9522 max 9432 min +Histogram: 1 0 0 0 0 0 1 0 0 2 +Neighs: 155837 ave 156079 max 155506 min +Histogram: 1 0 0 0 0 1 0 0 1 1 -Total # of neighbors = 623193 -Ave neighs/atom = 4.8687 +Total # of neighbors = 623349 +Ave neighs/atom = 4.86991 Ave special neighs/atom = 1.98 Neighbor list builds = 25 Dangerous builds = 0 diff --git a/bench/log.7Jul09.chute.fixed.linux.1 b/bench/log.15Jan10.chute.fixed.linux.1 similarity index 81% rename from bench/log.7Jul09.chute.fixed.linux.1 rename to bench/log.15Jan10.chute.fixed.linux.1 index ceaaf93524..3d5cecd16f 100644 --- a/bench/log.7Jul09.chute.fixed.linux.1 +++ b/bench/log.15Jan10.chute.fixed.linux.1 @@ -1,4 +1,4 @@ -LAMMPS (7 Jul 2009) +LAMMPS (15 Jan 2010) # LAMMPS benchmark of granular flow # chute flow of 32000 atoms with frozen base at 26 degrees @@ -6,6 +6,7 @@ units lj atom_style granular boundary p p fs newton off +communicate single vel yes read_data data.chute orthogonal box = (0 0 0) to (40 20 37.2886) @@ -41,13 +42,13 @@ Memory usage per processor = 33.1524 Mbytes Step Atoms KinEng 1 Volume 0 32000 784139.13 1601.1263 29830.88 100 32000 784289.99 1571.0137 29831.804 -Loop time of 1.83466 on 1 procs for 100 steps with 32000 atoms +Loop time of 1.64068 on 1 procs for 100 steps with 32000 atoms -Pair time (%) = 1.07154 (58.4054) -Neigh time (%) = 0.0848379 (4.62418) -Comm time (%) = 0.0990076 (5.39652) -Outpt time (%) = 0.000552893 (0.030136) -Other time (%) = 0.578721 (31.5438) +Pair time (%) = 0.911779 (55.5732) +Neigh time (%) = 0.0715709 (4.36227) +Comm time (%) = 0.0714557 (4.35525) +Outpt time (%) = 0.00057888 (0.0352829) +Other time (%) = 0.585296 (35.674) Nlocal: 32000 ave 32000 max 32000 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/bench/log.7Jul09.chute.fixed.linux.4 b/bench/log.15Jan10.chute.fixed.linux.4 similarity index 81% rename from bench/log.7Jul09.chute.fixed.linux.4 rename to bench/log.15Jan10.chute.fixed.linux.4 index 29cb2a8bf8..bd74d6c852 100644 --- a/bench/log.7Jul09.chute.fixed.linux.4 +++ b/bench/log.15Jan10.chute.fixed.linux.4 @@ -1,4 +1,4 @@ -LAMMPS (7 Jul 2009) +LAMMPS (15 Jan 2010) # LAMMPS benchmark of granular flow # chute flow of 32000 atoms with frozen base at 26 degrees @@ -6,6 +6,7 @@ units lj atom_style granular boundary p p fs newton off +communicate single vel yes read_data data.chute orthogonal box = (0 0 0) to (40 20 37.2886) @@ -41,13 +42,13 @@ Memory usage per processor = 14.5608 Mbytes Step Atoms KinEng 1 Volume 0 32000 784139.13 1601.1263 29830.88 100 32000 784289.99 1571.0137 29831.804 -Loop time of 0.35031 on 4 procs for 100 steps with 32000 atoms +Loop time of 0.325478 on 4 procs for 100 steps with 32000 atoms -Pair time (%) = 0.163634 (46.7111) -Neigh time (%) = 0.0193962 (5.53688) -Comm time (%) = 0.0654779 (18.6914) -Outpt time (%) = 0.000428259 (0.122251) -Other time (%) = 0.101374 (28.9383) +Pair time (%) = 0.14207 (43.6497) +Neigh time (%) = 0.0174815 (5.37102) +Comm time (%) = 0.0710311 (21.8236) +Outpt time (%) = 0.000512004 (0.157308) +Other time (%) = 0.0943834 (28.9984) Nlocal: 8000 ave 8010 max 7990 min Histogram: 2 0 0 0 0 0 0 0 0 2 diff --git a/bench/log.7Jul09.chute.scaled.linux.4 b/bench/log.15Jan10.chute.scaled.linux.4 similarity index 83% rename from bench/log.7Jul09.chute.scaled.linux.4 rename to bench/log.15Jan10.chute.scaled.linux.4 index 155ad36955..a7ec9376e1 100644 --- a/bench/log.7Jul09.chute.scaled.linux.4 +++ b/bench/log.15Jan10.chute.scaled.linux.4 @@ -1,4 +1,4 @@ -LAMMPS (7 Jul 2009) +LAMMPS (15 Jan 2010) # LAMMPS benchmark of granular flow # chute flow of 32000 atoms with frozen base at 26 degrees @@ -9,6 +9,7 @@ units lj atom_style granular boundary p p fs newton off +communicate single vel yes read_data data.chute orthogonal box = (0 0 0) to (40 20 37.2886) @@ -51,13 +52,13 @@ Memory usage per processor = 35.1222 Mbytes Step Atoms KinEng 1 Volume 0 128000 3136556.5 6404.5051 119323.52 100 128000 3137160 6284.0549 119327.22 -Loop time of 3.28694 on 4 procs for 100 steps with 128000 atoms +Loop time of 2.84721 on 4 procs for 100 steps with 128000 atoms -Pair time (%) = 1.53495 (46.6984) -Neigh time (%) = 0.0888193 (2.70219) -Comm time (%) = 0.299754 (9.11955) -Outpt time (%) = 0.00184703 (0.056193) -Other time (%) = 1.36157 (41.4237) +Pair time (%) = 1.14766 (40.3083) +Neigh time (%) = 0.0711539 (2.49907) +Comm time (%) = 0.270077 (9.48566) +Outpt time (%) = 0.00183529 (0.0644591) +Other time (%) = 1.35648 (47.6425) Nlocal: 32000 ave 32000 max 32000 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/bench/log.7Jul09.eam.fixed.linux.1 b/bench/log.15Jan10.eam.fixed.linux.1 similarity index 84% rename from bench/log.7Jul09.eam.fixed.linux.1 rename to bench/log.15Jan10.eam.fixed.linux.1 index e9ba6f6fef..1b8298d445 100644 --- a/bench/log.7Jul09.eam.fixed.linux.1 +++ b/bench/log.15Jan10.eam.fixed.linux.1 @@ -1,4 +1,4 @@ -LAMMPS (7 Jul 2009) +LAMMPS (15 Jan 2010) # bulk Cu lattice variable x index 1 @@ -46,13 +46,13 @@ Step Temp E_pair E_mol TotEng Press 0 1600 -113280 0 -106662.09 18703.573 50 781.69049 -109873.35 0 -106640.13 52273.088 100 801.832 -109957.3 0 -106640.77 51322.821 -Loop time of 11.5745 on 1 procs for 100 steps with 32000 atoms +Loop time of 11.3292 on 1 procs for 100 steps with 32000 atoms -Pair time (%) = 10.4086 (89.9269) -Neigh time (%) = 0.889291 (7.68321) -Comm time (%) = 0.0718732 (0.620963) -Outpt time (%) = 0.000457048 (0.00394876) -Other time (%) = 0.204283 (1.76494) +Pair time (%) = 10.1802 (89.8578) +Neigh time (%) = 0.86976 (7.67717) +Comm time (%) = 0.0717678 (0.633477) +Outpt time (%) = 0.00044179 (0.00389957) +Other time (%) = 0.207053 (1.82761) Nlocal: 32000 ave 32000 max 32000 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/bench/log.7Jul09.eam.fixed.linux.4 b/bench/log.15Jan10.eam.fixed.linux.4 similarity index 84% rename from bench/log.7Jul09.eam.fixed.linux.4 rename to bench/log.15Jan10.eam.fixed.linux.4 index 1169282e58..598142bbad 100644 --- a/bench/log.7Jul09.eam.fixed.linux.4 +++ b/bench/log.15Jan10.eam.fixed.linux.4 @@ -1,4 +1,4 @@ -LAMMPS (7 Jul 2009) +LAMMPS (15 Jan 2010) # bulk Cu lattice variable x index 1 @@ -46,13 +46,13 @@ Step Temp E_pair E_mol TotEng Press 0 1600 -113280 0 -106662.09 18703.573 50 781.69049 -109873.35 0 -106640.13 52273.088 100 801.832 -109957.3 0 -106640.77 51322.821 -Loop time of 2.96338 on 4 procs for 100 steps with 32000 atoms +Loop time of 2.93381 on 4 procs for 100 steps with 32000 atoms -Pair time (%) = 2.53685 (85.6066) -Neigh time (%) = 0.219971 (7.42296) -Comm time (%) = 0.154123 (5.20092) -Outpt time (%) = 0.000876784 (0.0295873) -Other time (%) = 0.0515609 (1.73993) +Pair time (%) = 2.51382 (85.6844) +Neigh time (%) = 0.215437 (7.34327) +Comm time (%) = 0.150149 (5.1179) +Outpt time (%) = 0.000872076 (0.029725) +Other time (%) = 0.053533 (1.82469) Nlocal: 8000 ave 8008 max 7993 min Histogram: 2 0 0 0 0 0 0 0 1 1 diff --git a/bench/log.7Jul09.eam.scaled.linux.4 b/bench/log.15Jan10.eam.scaled.linux.4 similarity index 84% rename from bench/log.7Jul09.eam.scaled.linux.4 rename to bench/log.15Jan10.eam.scaled.linux.4 index 00ed49c1c6..227fbf918a 100644 --- a/bench/log.7Jul09.eam.scaled.linux.4 +++ b/bench/log.15Jan10.eam.scaled.linux.4 @@ -1,4 +1,4 @@ -LAMMPS (7 Jul 2009) +LAMMPS (15 Jan 2010) # bulk Cu lattice variable x index 1 @@ -46,13 +46,13 @@ Step Temp E_pair E_mol TotEng Press 0 1600 -453120 0 -426647.73 18704.012 50 779.50001 -439457.02 0 -426560.06 52355.276 100 797.97828 -439764.76 0 -426562.07 51474.74 -Loop time of 12.4247 on 4 procs for 100 steps with 128000 atoms +Loop time of 12.2389 on 4 procs for 100 steps with 128000 atoms -Pair time (%) = 10.5913 (85.2435) -Neigh time (%) = 0.973452 (7.83479) -Comm time (%) = 0.387031 (3.11501) -Outpt time (%) = 0.00141603 (0.0113968) -Other time (%) = 0.471551 (3.79526) +Pair time (%) = 10.4368 (85.2756) +Neigh time (%) = 0.957641 (7.82459) +Comm time (%) = 0.379168 (3.09807) +Outpt time (%) = 0.00148249 (0.0121129) +Other time (%) = 0.463806 (3.78962) Nlocal: 32000 ave 32092 max 31914 min Histogram: 1 0 0 1 0 1 0 0 0 1 diff --git a/bench/log.7Jul09.lj.fixed.linux.1 b/bench/log.15Jan10.lj.fixed.linux.1 similarity index 83% rename from bench/log.7Jul09.lj.fixed.linux.1 rename to bench/log.15Jan10.lj.fixed.linux.1 index 80206d5b18..403f9dc4b1 100644 --- a/bench/log.7Jul09.lj.fixed.linux.1 +++ b/bench/log.15Jan10.lj.fixed.linux.1 @@ -1,4 +1,4 @@ -LAMMPS (7 Jul 2009) +LAMMPS (15 Jan 2010) # 3d Lennard-Jones melt variable x index 1 @@ -43,13 +43,13 @@ Memory usage per processor = 11.5405 Mbytes Step Temp E_pair E_mol TotEng Press 0 1.44 -6.7733681 0 -4.6134356 -5.0197073 100 0.7574531 -5.7585055 0 -4.6223613 0.20726105 -Loop time of 4.30574 on 1 procs for 100 steps with 32000 atoms +Loop time of 4.23086 on 1 procs for 100 steps with 32000 atoms -Pair time (%) = 3.70556 (86.0608) -Neigh time (%) = 0.367506 (8.53526) -Comm time (%) = 0.0611093 (1.41925) -Outpt time (%) = 0.00022912 (0.00532127) -Other time (%) = 0.17134 (3.97933) +Pair time (%) = 3.6458 (86.1715) +Neigh time (%) = 0.356836 (8.43412) +Comm time (%) = 0.0593712 (1.40329) +Outpt time (%) = 0.000228167 (0.00539291) +Other time (%) = 0.16863 (3.98571) Nlocal: 32000 ave 32000 max 32000 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/bench/log.7Jul09.lj.fixed.linux.4 b/bench/log.15Jan10.lj.fixed.linux.4 similarity index 83% rename from bench/log.7Jul09.lj.fixed.linux.4 rename to bench/log.15Jan10.lj.fixed.linux.4 index 7e39b992de..e2d63b59c0 100644 --- a/bench/log.7Jul09.lj.fixed.linux.4 +++ b/bench/log.15Jan10.lj.fixed.linux.4 @@ -1,4 +1,4 @@ -LAMMPS (7 Jul 2009) +LAMMPS (15 Jan 2010) # 3d Lennard-Jones melt variable x index 1 @@ -43,13 +43,13 @@ Memory usage per processor = 3.77112 Mbytes Step Temp E_pair E_mol TotEng Press 0 1.44 -6.7733681 0 -4.6134356 -5.0197073 100 0.7574531 -5.7585055 0 -4.6223613 0.20726105 -Loop time of 1.12725 on 4 procs for 100 steps with 32000 atoms +Loop time of 1.12234 on 4 procs for 100 steps with 32000 atoms -Pair time (%) = 0.86119 (76.3972) -Neigh time (%) = 0.0883378 (7.83655) -Comm time (%) = 0.144409 (12.8106) -Outpt time (%) = 0.000439525 (0.0389907) -Other time (%) = 0.0328775 (2.9166) +Pair time (%) = 0.862278 (76.8285) +Neigh time (%) = 0.0890406 (7.93347) +Comm time (%) = 0.138258 (12.3187) +Outpt time (%) = 0.000519693 (0.0463043) +Other time (%) = 0.0322458 (2.87308) Nlocal: 8000 ave 8037 max 7964 min Histogram: 2 0 0 0 0 0 0 0 1 1 diff --git a/bench/log.7Jul09.lj.scaled.linux.4 b/bench/log.15Jan10.lj.scaled.linux.4 similarity index 83% rename from bench/log.7Jul09.lj.scaled.linux.4 rename to bench/log.15Jan10.lj.scaled.linux.4 index ecc50f3da3..6ea643ebeb 100644 --- a/bench/log.7Jul09.lj.scaled.linux.4 +++ b/bench/log.15Jan10.lj.scaled.linux.4 @@ -1,4 +1,4 @@ -LAMMPS (7 Jul 2009) +LAMMPS (15 Jan 2010) # 3d Lennard-Jones melt variable x index 1 @@ -43,13 +43,13 @@ Memory usage per processor = 11.4634 Mbytes Step Temp E_pair E_mol TotEng Press 0 1.44 -6.7733681 0 -4.6133849 -5.0196788 100 0.75841891 -5.759957 0 -4.6223375 0.20008866 -Loop time of 4.81151 on 4 procs for 100 steps with 128000 atoms +Loop time of 4.80026 on 4 procs for 100 steps with 128000 atoms -Pair time (%) = 3.71749 (77.2624) -Neigh time (%) = 0.35352 (7.34738) -Comm time (%) = 0.339438 (7.0547) -Outpt time (%) = 0.000727534 (0.0151207) -Other time (%) = 0.400338 (8.32042) +Pair time (%) = 3.70192 (77.1193) +Neigh time (%) = 0.349664 (7.28428) +Comm time (%) = 0.353153 (7.35695) +Outpt time (%) = 0.000678301 (0.0141305) +Other time (%) = 0.394836 (8.2253) Nlocal: 32000 ave 32060 max 31939 min Histogram: 1 0 1 0 0 0 0 1 0 1 diff --git a/bench/log.7Jul09.rhodo.fixed.linux.1 b/bench/log.15Jan10.rhodo.fixed.linux.1 similarity index 62% rename from bench/log.7Jul09.rhodo.fixed.linux.1 rename to bench/log.15Jan10.rhodo.fixed.linux.1 index 0aebd9e352..4fb2f4b7ba 100644 --- a/bench/log.7Jul09.rhodo.fixed.linux.1 +++ b/bench/log.15Jan10.rhodo.fixed.linux.1 @@ -1,4 +1,4 @@ -LAMMPS (7 Jul 2009) +LAMMPS (15 Jan 2010) # Rhodopsin model units real @@ -53,35 +53,35 @@ PPPM initialization ... brick FFT buffer size/proc = 41070 25600 12321 Memory usage per processor = 124.369 Mbytes ---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = -25356.2081 KinEng = 21444.8313 Temp = 299.0397 -PotEng = -46801.0393 E_bond = 2537.9940 E_angle = 10921.3742 +TotEng = -25356.2055 KinEng = 21444.8313 Temp = 299.0397 +PotEng = -46801.0368 E_bond = 2537.9940 E_angle = 10921.3742 E_dihed = 5211.7865 E_impro = 213.5116 E_vdwl = -2307.8634 -E_coul = 207021.6578 E_long = -270399.5000 Press = -142.6055 +E_coul = 207021.6603 E_long = -270399.5000 Press = -142.6030 Volume = 307995.0335 ----------------- Step 50 ----- CPU = 37.3203 (sec) ---------------- -TotEng = -25330.0565 KinEng = 21501.0002 Temp = 299.8229 -PotEng = -46831.0567 E_bond = 2471.7010 E_angle = 10836.4978 -E_dihed = 5239.6302 E_impro = 227.1217 E_vdwl = -1993.2861 -E_coul = 206793.4380 E_long = -270406.1593 Press = 237.6633 -Volume = 308031.6776 ----------------- Step 100 ----- CPU = 75.2014 (sec) ---------------- -TotEng = -25290.7382 KinEng = 21592.0112 Temp = 301.0920 -PotEng = -46882.7493 E_bond = 2567.9820 E_angle = 10781.9426 -E_dihed = 5198.7430 E_impro = 216.7831 E_vdwl = -1902.4962 -E_coul = 206655.0353 E_long = -270400.7390 Press = 6.9485 -Volume = 308134.2307 -Loop time of 75.2015 on 1 procs for 100 steps with 32000 atoms +---------------- Step 50 ----- CPU = 32.0339 (sec) ---------------- +TotEng = -25330.0568 KinEng = 21501.0002 Temp = 299.8229 +PotEng = -46831.0570 E_bond = 2471.7010 E_angle = 10836.4976 +E_dihed = 5239.6302 E_impro = 227.1217 E_vdwl = -1993.2862 +E_coul = 206793.4381 E_long = -270406.1593 Press = 237.6631 +Volume = 308031.6773 +---------------- Step 100 ----- CPU = 64.9190 (sec) ---------------- +TotEng = -25290.7397 KinEng = 21592.0095 Temp = 301.0920 +PotEng = -46882.7492 E_bond = 2567.9819 E_angle = 10781.9426 +E_dihed = 5198.7430 E_impro = 216.7831 E_vdwl = -1902.4966 +E_coul = 206655.0358 E_long = -270400.7390 Press = 6.9488 +Volume = 308134.2294 +Loop time of 64.9191 on 1 procs for 100 steps with 32000 atoms -Pair time (%) = 55.4142 (73.6876) -Bond time (%) = 2.75074 (3.65783) -Kspce time (%) = 6.20111 (8.24599) -Neigh time (%) = 8.45892 (11.2483) -Comm time (%) = 0.203681 (0.270847) -Outpt time (%) = 0.000455141 (0.000605229) -Other time (%) = 2.1724 (2.88878) +Pair time (%) = 46.2857 (71.2975) +Bond time (%) = 2.89318 (4.45659) +Kspce time (%) = 6.096 (9.39015) +Neigh time (%) = 7.11072 (10.9532) +Comm time (%) = 0.187559 (0.288912) +Outpt time (%) = 0.000407934 (0.000628373) +Other time (%) = 2.34552 (3.61298) -FFT time (% of Kspce) = 0.432577 (6.9758) -FFT Gflps 3d (1d only) = 1.2014 1.71982 +FFT time (% of Kspce) = 0.435581 (7.14536) +FFT Gflps 3d (1d only) = 1.19311 1.73673 Nlocal: 32000 ave 32000 max 32000 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -90,7 +90,7 @@ Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.20281e+07 ave 1.20281e+07 max 1.20281e+07 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 12028097 +Total # of neighbors = 12028098 Ave neighs/atom = 375.878 Ave special neighs/atom = 7.43187 Neighbor list builds = 11 diff --git a/bench/log.7Jul09.rhodo.fixed.linux.4 b/bench/log.15Jan10.rhodo.fixed.linux.4 similarity index 61% rename from bench/log.7Jul09.rhodo.fixed.linux.4 rename to bench/log.15Jan10.rhodo.fixed.linux.4 index 75fc0ffcbe..43b3918b02 100644 --- a/bench/log.7Jul09.rhodo.fixed.linux.4 +++ b/bench/log.15Jan10.rhodo.fixed.linux.4 @@ -1,4 +1,4 @@ -LAMMPS (7 Jul 2009) +LAMMPS (15 Jan 2010) # Rhodopsin model units real @@ -53,35 +53,35 @@ PPPM initialization ... brick FFT buffer size/proc = 13230 6400 5670 Memory usage per processor = 47.7552 Mbytes ---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = -25356.2081 KinEng = 21444.8313 Temp = 299.0397 -PotEng = -46801.0393 E_bond = 2537.9940 E_angle = 10921.3742 +TotEng = -25356.2055 KinEng = 21444.8313 Temp = 299.0397 +PotEng = -46801.0368 E_bond = 2537.9940 E_angle = 10921.3742 E_dihed = 5211.7865 E_impro = 213.5116 E_vdwl = -2307.8634 -E_coul = 207021.6578 E_long = -270399.5000 Press = -142.6055 +E_coul = 207021.6603 E_long = -270399.5000 Press = -142.6030 Volume = 307995.0335 ----------------- Step 50 ----- CPU = 9.3409 (sec) ---------------- -TotEng = -25330.0565 KinEng = 21501.0002 Temp = 299.8229 -PotEng = -46831.0567 E_bond = 2471.7010 E_angle = 10836.4978 -E_dihed = 5239.6302 E_impro = 227.1217 E_vdwl = -1993.2861 -E_coul = 206793.4380 E_long = -270406.1593 Press = 237.6633 -Volume = 308031.6776 ----------------- Step 100 ----- CPU = 18.9741 (sec) ---------------- -TotEng = -25290.7382 KinEng = 21592.0112 Temp = 301.0920 -PotEng = -46882.7494 E_bond = 2567.9820 E_angle = 10781.9426 -E_dihed = 5198.7430 E_impro = 216.7831 E_vdwl = -1902.4962 -E_coul = 206655.0352 E_long = -270400.7391 Press = 6.9485 -Volume = 308134.2307 -Loop time of 18.9748 on 4 procs for 100 steps with 32000 atoms +---------------- Step 50 ----- CPU = 8.4471 (sec) ---------------- +TotEng = -25330.0567 KinEng = 21501.0002 Temp = 299.8229 +PotEng = -46831.0569 E_bond = 2471.7010 E_angle = 10836.4976 +E_dihed = 5239.6302 E_impro = 227.1217 E_vdwl = -1993.2862 +E_coul = 206793.4381 E_long = -270406.1593 Press = 237.6631 +Volume = 308031.6773 +---------------- Step 100 ----- CPU = 17.2158 (sec) ---------------- +TotEng = -25290.7397 KinEng = 21592.0095 Temp = 301.0920 +PotEng = -46882.7492 E_bond = 2567.9819 E_angle = 10781.9426 +E_dihed = 5198.7430 E_impro = 216.7831 E_vdwl = -1902.4966 +E_coul = 206655.0358 E_long = -270400.7390 Press = 6.9488 +Volume = 308134.2294 +Loop time of 17.2163 on 4 procs for 100 steps with 32000 atoms -Pair time (%) = 12.4679 (65.7076) -Bond time (%) = 0.674445 (3.55442) -Kspce time (%) = 2.50158 (13.1837) -Neigh time (%) = 1.93391 (10.192) -Comm time (%) = 0.488374 (2.5738) -Outpt time (%) = 0.0020867 (0.0109972) -Other time (%) = 0.906525 (4.77751) +Pair time (%) = 11.2337 (65.2502) +Bond time (%) = 0.689357 (4.0041) +Kspce time (%) = 2.22834 (12.9432) +Neigh time (%) = 1.72487 (10.0188) +Comm time (%) = 0.439415 (2.55233) +Outpt time (%) = 0.00139344 (0.00809373) +Other time (%) = 0.899235 (5.22318) -FFT time (% of Kspce) = 0.475504 (19.0082) -FFT Gflps 3d (1d only) = 1.09294 6.72748 +FFT time (% of Kspce) = 0.290461 (13.0348) +FFT Gflps 3d (1d only) = 1.78922 6.55107 Nlocal: 8000 ave 8143 max 7933 min Histogram: 1 2 0 0 0 0 0 0 0 1 @@ -90,7 +90,7 @@ Histogram: 1 0 0 0 0 2 0 0 0 1 Neighs: 3.00702e+06 ave 3.0975e+06 max 2.96493e+06 min Histogram: 1 2 0 0 0 0 0 0 0 1 -Total # of neighbors = 12028097 +Total # of neighbors = 12028098 Ave neighs/atom = 375.878 Ave special neighs/atom = 7.43187 Neighbor list builds = 11 diff --git a/bench/log.7Jul09.rhodo.scaled.linux.4 b/bench/log.15Jan10.rhodo.scaled.linux.4 similarity index 61% rename from bench/log.7Jul09.rhodo.scaled.linux.4 rename to bench/log.15Jan10.rhodo.scaled.linux.4 index 55fe38cfe3..ba24fadfe6 100644 --- a/bench/log.7Jul09.rhodo.scaled.linux.4 +++ b/bench/log.15Jan10.rhodo.scaled.linux.4 @@ -1,4 +1,4 @@ -LAMMPS (7 Jul 2009) +LAMMPS (15 Jan 2010) # Rhodopsin model variable x index 1 @@ -74,35 +74,35 @@ PPPM initialization ... brick FFT buffer size/proc = 41615 25920 12915 Memory usage per processor = 130.497 Mbytes ---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = -101425.4928 KinEng = 85779.3251 Temp = 299.0304 -PotEng = -187204.8179 E_bond = 10151.9760 E_angle = 43685.4968 -E_dihed = 20847.1460 E_impro = 854.0463 E_vdwl = -9231.4538 -E_coul = 827025.3455 E_long = -1080537.3748 Press = -142.3110 +TotEng = -101425.4825 KinEng = 85779.3251 Temp = 299.0304 +PotEng = -187204.8077 E_bond = 10151.9760 E_angle = 43685.4968 +E_dihed = 20847.1460 E_impro = 854.0463 E_vdwl = -9231.4537 +E_coul = 827025.3556 E_long = -1080537.3748 Press = -142.3084 Volume = 1231980.1340 ----------------- Step 50 ----- CPU = 36.7640 (sec) ---------------- -TotEng = -101320.2392 KinEng = 86003.4766 Temp = 299.8118 -PotEng = -187323.7158 E_bond = 9887.1093 E_angle = 43346.7930 -E_dihed = 20958.7048 E_impro = 908.4715 E_vdwl = -7973.4918 -E_coul = 826113.2245 E_long = -1080564.5270 Press = 237.9865 -Volume = 1232126.6400 ----------------- Step 100 ----- CPU = 75.1275 (sec) ---------------- -TotEng = -101158.0378 KinEng = 86355.6419 Temp = 301.0394 -PotEng = -187513.6797 E_bond = 10272.0762 E_angle = 43128.6553 -E_dihed = 20793.9769 E_impro = 867.0831 E_vdwl = -7586.7842 -E_coul = 825555.6424 E_long = -1080544.3294 Press = 15.1826 -Volume = 1232536.8037 -Loop time of 75.1281 on 4 procs for 100 steps with 128000 atoms +---------------- Step 50 ----- CPU = 33.7697 (sec) ---------------- +TotEng = -101320.2398 KinEng = 86003.4785 Temp = 299.8118 +PotEng = -187323.7183 E_bond = 9887.1094 E_angle = 43346.7937 +E_dihed = 20958.7044 E_impro = 908.4714 E_vdwl = -7973.4916 +E_coul = 826113.2215 E_long = -1080564.5271 Press = 237.9863 +Volume = 1232126.6405 +---------------- Step 100 ----- CPU = 68.8905 (sec) ---------------- +TotEng = -101158.0547 KinEng = 86355.6350 Temp = 301.0394 +PotEng = -187513.6897 E_bond = 10272.0754 E_angle = 43128.6542 +E_dihed = 20793.9772 E_impro = 867.0829 E_vdwl = -7586.7862 +E_coul = 825555.6359 E_long = -1080544.3291 Press = 15.1782 +Volume = 1232536.8059 +Loop time of 68.8909 on 4 procs for 100 steps with 128000 atoms -Pair time (%) = 51.8045 (68.9549) -Bond time (%) = 2.72669 (3.62939) -Kspce time (%) = 8.1336 (10.8263) -Neigh time (%) = 8.00985 (10.6616) -Comm time (%) = 1.00661 (1.33985) -Outpt time (%) = 0.00222611 (0.00296309) -Other time (%) = 3.44461 (4.58499) +Pair time (%) = 46.1299 (66.9607) +Bond time (%) = 2.90114 (4.21121) +Kspce time (%) = 8.32531 (12.0848) +Neigh time (%) = 7.06748 (10.2589) +Comm time (%) = 0.899294 (1.30539) +Outpt time (%) = 0.00150454 (0.00218395) +Other time (%) = 3.56634 (5.1768) -FFT time (% of Kspce) = 1.77978 (21.8818) -FFT Gflps 3d (1d only) = 1.34557 6.00095 +FFT time (% of Kspce) = 1.47549 (17.7229) +FFT Gflps 3d (1d only) = 1.62306 6.12053 Nlocal: 32000 ave 32000 max 32000 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -111,7 +111,7 @@ Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 1.20281e+07 ave 1.20572e+07 max 1.1999e+07 min Histogram: 2 0 0 0 0 0 0 0 0 2 -Total # of neighbors = 48112464 +Total # of neighbors = 48112460 Ave neighs/atom = 375.879 Ave special neighs/atom = 7.43187 Neighbor list builds = 11