diff --git a/bench/log.15May15.chain.fixed.icc.1 b/bench/log.15May15.chain.fixed.icc.1 deleted file mode 100644 index 5414c69a9c6d412009f9c80419f7d9f8a82a21ba..0000000000000000000000000000000000000000 --- a/bench/log.15May15.chain.fixed.icc.1 +++ /dev/null @@ -1,67 +0,0 @@ -LAMMPS (30 Apr 2015) -# FENE beadspring benchmark - -units lj -atom_style bond -special_bonds fene - -read_data data.chain - orthogonal box = (-16.796 -16.796 -16.796) to (16.796 16.796 16.796) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 32000 atoms - reading velocities ... - 32000 velocities - scanning bonds ... - 1 = max bonds/atom - reading bonds ... - 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 -Neighbor list info ... - 1 neighbor list requests - update every 1 steps, delay 1 steps, check yes - master list distance cutoff = 1.52 -Memory usage per processor = 11.5189 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0.97029772 0.44484087 20.494523 22.394765 4.6721833 - 100 0.9729966 0.4361122 20.507698 22.40326 4.6548819 -Loop time of 0.978717 on 1 procs for 100 steps with 32000 atoms - -Pair time (%) = 0.195673 (19.9928) -Bond time (%) = 0.0878832 (8.97943) -Neigh time (%) = 0.448004 (45.7746) -Comm time (%) = 0.0329976 (3.37152) -Outpt time (%) = 0.000105143 (0.0107429) -Other time (%) = 0.214054 (21.8709) - -Nlocal: 32000 ave 32000 max 32000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 9493 ave 9493 max 9493 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 155873 ave 155873 max 155873 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -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.15May15.chain.fixed.icc.4 b/bench/log.15May15.chain.fixed.icc.4 deleted file mode 100644 index fbc2d8a003cdeeea392ddf3d807fb1a8c5b764c6..0000000000000000000000000000000000000000 --- a/bench/log.15May15.chain.fixed.icc.4 +++ /dev/null @@ -1,67 +0,0 @@ -LAMMPS (30 Apr 2015) -# FENE beadspring benchmark - -units lj -atom_style bond -special_bonds fene - -read_data data.chain - orthogonal box = (-16.796 -16.796 -16.796) to (16.796 16.796 16.796) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 32000 atoms - reading velocities ... - 32000 velocities - scanning bonds ... - 1 = max bonds/atom - reading bonds ... - 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 -Neighbor list info ... - 1 neighbor list requests - update every 1 steps, delay 1 steps, check yes - master list distance cutoff = 1.52 -Memory usage per processor = 3.91518 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0.97029772 0.44484087 20.494523 22.394765 4.6721833 - 100 0.97145835 0.43803883 20.502691 22.397872 4.626988 -Loop time of 0.274371 on 4 procs for 100 steps with 32000 atoms - -Pair time (%) = 0.0504887 (18.4016) -Bond time (%) = 0.0229129 (8.35106) -Neigh time (%) = 0.119957 (43.7206) -Comm time (%) = 0.020835 (7.59373) -Outpt time (%) = 5.74589e-05 (0.0209421) -Other time (%) = 0.0601202 (21.912) - -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 = 155983 -Ave neighs/atom = 4.87447 -Ave special neighs/atom = 1.98 -Neighbor list builds = 25 -Dangerous builds = 0 diff --git a/bench/log.15May15.chain.scaled.icc.4 b/bench/log.15May15.chain.scaled.icc.4 deleted file mode 100644 index af328d174fff88debccd56efeb72c3d20e28fa8f..0000000000000000000000000000000000000000 --- a/bench/log.15May15.chain.scaled.icc.4 +++ /dev/null @@ -1,83 +0,0 @@ -LAMMPS (30 Apr 2015) -# FENE beadspring benchmark - -variable x index 1 -variable y index 1 -variable z index 1 - -units lj -atom_style bond -atom_modify map hash -special_bonds fene - -read_data data.chain - orthogonal box = (-16.796 -16.796 -16.796) to (16.796 16.796 16.796) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 32000 atoms - reading velocities ... - 32000 velocities - scanning bonds ... - 1 = max bonds/atom - reading bonds ... - 31680 bonds - 2 = max # of 1-2 neighbors - 2 = max # of special neighbors - -replicate $x $y $z -replicate 2 $y $z -replicate 2 2 $z -replicate 2 2 1 - orthogonal box = (-16.796 -16.796 -16.796) to (50.388 50.388 16.796) - 2 by 2 by 1 MPI processor grid - 128000 atoms - 126720 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 -Neighbor list info ... - 1 neighbor list requests - update every 1 steps, delay 1 steps, check yes - master list distance cutoff = 1.52 -Memory usage per processor = 12.8735 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0.97027498 0.44484087 20.494523 22.394765 4.6721833 - 100 0.97682955 0.44239968 20.500229 22.407862 4.6527025 -Loop time of 1.19919 on 4 procs for 100 steps with 128000 atoms - -Pair time (%) = 0.227794 (18.9957) -Bond time (%) = 0.0981662 (8.18606) -Neigh time (%) = 0.527868 (44.0188) -Comm time (%) = 0.0980042 (8.17255) -Outpt time (%) = 0.000200272 (0.0167006) -Other time (%) = 0.247155 (20.6102) - -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 = 623349 -Ave neighs/atom = 4.86991 -Ave special neighs/atom = 1.98 -Neighbor list builds = 25 -Dangerous builds = 0 diff --git a/bench/log.15May15.chute.fixed.icc.1 b/bench/log.15May15.chute.fixed.icc.1 deleted file mode 100644 index 0677a933c39a8a05a56005de4e083c97d3e9548f..0000000000000000000000000000000000000000 --- a/bench/log.15May15.chute.fixed.icc.1 +++ /dev/null @@ -1,69 +0,0 @@ -LAMMPS (30 Apr 2015) -# LAMMPS benchmark of granular flow -# chute flow of 32000 atoms with frozen base at 26 degrees - -units lj -atom_style sphere -boundary p p fs -newton off -comm_modify vel yes - -read_data data.chute - orthogonal box = (0 0 0) to (40 20 37.2886) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 32000 atoms - reading velocities ... - 32000 velocities - -pair_style gran/hooke/history 200000.0 NULL 50.0 NULL 0.5 0 -pair_coeff * * - -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 1.0 chute 26.0 -fix 2 bottom freeze -fix 3 active nve/sphere - -compute 1 all erotate/sphere -thermo_style custom step atoms ke c_1 vol -thermo_modify norm no -thermo 100 - -run 100 -Neighbor list info ... - 2 neighbor list requests - update every 1 steps, delay 0 steps, check yes - master list distance cutoff = 1.1 -Memory usage per processor = 15.567 Mbytes -Step Atoms KinEng 1 Volume - 0 32000 784139.13 1601.1263 29833.783 - 100 32000 784292.08 1571.0968 29834.707 -Loop time of 0.539647 on 1 procs for 100 steps with 32000 atoms - -Pair time (%) = 0.328789 (60.9267) -Neigh time (%) = 0.0401711 (7.44397) -Comm time (%) = 0.0179052 (3.31795) -Outpt time (%) = 0.00019908 (0.0368907) -Other time (%) = 0.152582 (28.2745) - -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.15May15.chute.fixed.icc.4 b/bench/log.15May15.chute.fixed.icc.4 deleted file mode 100644 index 03b071a7aac1b7a8fdd57eb25f0e34ed8db46b6d..0000000000000000000000000000000000000000 --- a/bench/log.15May15.chute.fixed.icc.4 +++ /dev/null @@ -1,69 +0,0 @@ -LAMMPS (30 Apr 2015) -# LAMMPS benchmark of granular flow -# chute flow of 32000 atoms with frozen base at 26 degrees - -units lj -atom_style sphere -boundary p p fs -newton off -comm_modify vel yes - -read_data data.chute - orthogonal box = (0 0 0) to (40 20 37.2886) - 2 by 1 by 2 MPI processor grid - reading atoms ... - 32000 atoms - reading velocities ... - 32000 velocities - -pair_style gran/hooke/history 200000.0 NULL 50.0 NULL 0.5 0 -pair_coeff * * - -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 1.0 chute 26.0 -fix 2 bottom freeze -fix 3 active nve/sphere - -compute 1 all erotate/sphere -thermo_style custom step atoms ke c_1 vol -thermo_modify norm no -thermo 100 - -run 100 -Neighbor list info ... - 2 neighbor list requests - update every 1 steps, delay 0 steps, check yes - master list distance cutoff = 1.1 -Memory usage per processor = 6.81783 Mbytes -Step Atoms KinEng 1 Volume - 0 32000 784139.13 1601.1263 29833.783 - 100 32000 784292.08 1571.0968 29834.707 -Loop time of 0.146584 on 4 procs for 100 steps with 32000 atoms - -Pair time (%) = 0.0737562 (50.3167) -Neigh time (%) = 0.0105147 (7.17314) -Comm time (%) = 0.0147474 (10.0607) -Outpt time (%) = 0.000131965 (0.0900267) -Other time (%) = 0.0474337 (32.3594) - -Nlocal: 8000 ave 8008 max 7992 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 2439 ave 2450 max 2428 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 29500.5 ave 30488 max 28513 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 118002 -Ave neighs/atom = 3.68756 -Neighbor list builds = 2 -Dangerous builds = 0 diff --git a/bench/log.15May15.chute.scaled.icc.4 b/bench/log.15May15.chute.scaled.icc.4 deleted file mode 100644 index 67926ffa0990e3cfe3baf4ed89dc16c06847b5cf..0000000000000000000000000000000000000000 --- a/bench/log.15May15.chute.scaled.icc.4 +++ /dev/null @@ -1,79 +0,0 @@ -LAMMPS (30 Apr 2015) -# 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 sphere -boundary p p fs -newton off -comm_modify vel yes - -read_data data.chute - orthogonal box = (0 0 0) to (40 20 37.2886) - 2 by 1 by 2 MPI processor grid - reading atoms ... - 32000 atoms - reading velocities ... - 32000 velocities - -replicate $x $y 1 -replicate 2 $y 1 -replicate 2 2 1 - orthogonal box = (0 0 0) to (80 40 37.2922) - 2 by 2 by 1 MPI processor grid - 128000 atoms - -pair_style gran/hooke/history 200000.0 NULL 50.0 NULL 0.5 0 -pair_coeff * * - -neighbor 0.1 bin -neigh_modify every 1 delay 0 - -timestep 0.0001 - -group bottom type 2 -3648 atoms in group bottom -group active subtract all bottom -124352 atoms in group active -neigh_modify exclude group bottom bottom - -fix 1 all gravity 1.0 chute 26.0 -fix 2 bottom freeze -fix 3 active nve/sphere - -compute 1 all erotate/sphere -thermo_style custom step atoms ke c_1 vol -thermo_modify norm no -thermo 100 - -run 100 -Neighbor list info ... - 2 neighbor list requests - update every 1 steps, delay 0 steps, check yes - master list distance cutoff = 1.1 -Memory usage per processor = 15.7007 Mbytes -Step Atoms KinEng 1 Volume - 0 128000 3136556.5 6404.5051 119335.13 - 100 128000 3137168.3 6284.3873 119338.83 -Loop time of 0.899154 on 4 procs for 100 steps with 128000 atoms - -Pair time (%) = 0.523338 (58.2033) -Neigh time (%) = 0.0433982 (4.82656) -Comm time (%) = 0.0642623 (7.14697) -Outpt time (%) = 0.000541449 (0.0602175) -Other time (%) = 0.267615 (29.7629) - -Nlocal: 32000 ave 32000 max 32000 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 5463 ave 5463 max 5463 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 115133 ave 115133 max 115133 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 460532 -Ave neighs/atom = 3.59791 -Neighbor list builds = 2 -Dangerous builds = 0 diff --git a/bench/log.15May15.eam.fixed.icc.1 b/bench/log.15May15.eam.fixed.icc.1 deleted file mode 100644 index 739bc11264bfc74796327a0adc18e4c1b5e9577b..0000000000000000000000000000000000000000 --- a/bench/log.15May15.eam.fixed.icc.1 +++ /dev/null @@ -1,71 +0,0 @@ -LAMMPS (30 Apr 2015) -# bulk Cu lattice - -variable x index 1 -variable y index 1 -variable z index 1 - -variable xx equal 20*$x -variable xx equal 20*1 -variable yy equal 20*$y -variable yy equal 20*1 -variable zz equal 20*$z -variable zz equal 20*1 - -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 ${xx} 0 ${yy} 0 ${zz} -region box block 0 20 0 ${yy} 0 ${zz} -region box block 0 20 0 20 0 ${zz} -region box block 0 20 0 20 0 20 -create_box 1 box -Created orthogonal box = (0 0 0) to (72.3 72.3 72.3) - 1 by 1 by 1 MPI processor grid -create_atoms 1 box -Created 32000 atoms - -pair_style eam -pair_coeff 1 1 Cu_u3.eam - -velocity all create 1600.0 376847 loop geom - -neighbor 1.0 bin -neigh_modify every 1 delay 5 check yes - -fix 1 all nve - -timestep 0.005 -thermo 50 - -run 100 -Neighbor list info ... - 1 neighbor list requests - update every 1 steps, delay 5 steps, check yes - master list distance cutoff = 5.95 -Memory usage per processor = 10.2238 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1600 -113280 0 -106662.09 18703.573 - 50 781.69049 -109873.35 0 -106640.13 52273.088 - 100 801.832 -109957.3 0 -106640.77 51322.821 -Loop time of 5.89995 on 1 procs for 100 steps with 32000 atoms - -Pair time (%) = 5.21525 (88.3948) -Neigh time (%) = 0.579447 (9.82122) -Comm time (%) = 0.0302751 (0.513142) -Outpt time (%) = 0.000234127 (0.00396829) -Other time (%) = 0.0747423 (1.26683) - -Nlocal: 32000 ave 32000 max 32000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 19909 ave 19909 max 19909 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 1.20778e+06 ave 1.20778e+06 max 1.20778e+06 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 1207784 -Ave neighs/atom = 37.7433 -Neighbor list builds = 13 -Dangerous builds = 0 diff --git a/bench/log.15May15.eam.fixed.icc.4 b/bench/log.15May15.eam.fixed.icc.4 deleted file mode 100644 index f89a5d5fe518b9c069538621a917e0087c922557..0000000000000000000000000000000000000000 --- a/bench/log.15May15.eam.fixed.icc.4 +++ /dev/null @@ -1,71 +0,0 @@ -LAMMPS (30 Apr 2015) -# bulk Cu lattice - -variable x index 1 -variable y index 1 -variable z index 1 - -variable xx equal 20*$x -variable xx equal 20*1 -variable yy equal 20*$y -variable yy equal 20*1 -variable zz equal 20*$z -variable zz equal 20*1 - -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 ${xx} 0 ${yy} 0 ${zz} -region box block 0 20 0 ${yy} 0 ${zz} -region box block 0 20 0 20 0 ${zz} -region box block 0 20 0 20 0 20 -create_box 1 box -Created orthogonal box = (0 0 0) to (72.3 72.3 72.3) - 1 by 2 by 2 MPI processor grid -create_atoms 1 box -Created 32000 atoms - -pair_style eam -pair_coeff 1 1 Cu_u3.eam - -velocity all create 1600.0 376847 loop geom - -neighbor 1.0 bin -neigh_modify every 1 delay 5 check yes - -fix 1 all nve - -timestep 0.005 -thermo 50 - -run 100 -Neighbor list info ... - 1 neighbor list requests - update every 1 steps, delay 5 steps, check yes - master list distance cutoff = 5.95 -Memory usage per processor = 5.09629 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1600 -113280 0 -106662.09 18703.573 - 50 781.69049 -109873.35 0 -106640.13 52273.088 - 100 801.832 -109957.3 0 -106640.77 51322.821 -Loop time of 1.57597 on 4 procs for 100 steps with 32000 atoms - -Pair time (%) = 1.36786 (86.7953) -Neigh time (%) = 0.152391 (9.6697) -Comm time (%) = 0.0353726 (2.2445) -Outpt time (%) = 0.000111699 (0.00708766) -Other time (%) = 0.0202255 (1.28337) - -Nlocal: 8000 ave 8008 max 7993 min -Histogram: 2 0 0 0 0 0 0 0 1 1 -Nghost: 9130.25 ave 9138 max 9122 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 301946 ave 302392 max 301360 min -Histogram: 1 0 0 0 1 0 0 0 1 1 - -Total # of neighbors = 1207784 -Ave neighs/atom = 37.7433 -Neighbor list builds = 13 -Dangerous builds = 0 diff --git a/bench/log.15May15.eam.scaled.icc.4 b/bench/log.15May15.eam.scaled.icc.4 deleted file mode 100644 index e35bbfd71a32979e7ec4d205ca04a3fc2f3f2799..0000000000000000000000000000000000000000 --- a/bench/log.15May15.eam.scaled.icc.4 +++ /dev/null @@ -1,71 +0,0 @@ -LAMMPS (30 Apr 2015) -# bulk Cu lattice - -variable x index 1 -variable y index 1 -variable z index 1 - -variable xx equal 20*$x -variable xx equal 20*2 -variable yy equal 20*$y -variable yy equal 20*2 -variable zz equal 20*$z -variable zz equal 20*1 - -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 ${xx} 0 ${yy} 0 ${zz} -region box block 0 40 0 ${yy} 0 ${zz} -region box block 0 40 0 40 0 ${zz} -region box block 0 40 0 40 0 20 -create_box 1 box -Created orthogonal box = (0 0 0) to (144.6 144.6 72.3) - 2 by 2 by 1 MPI processor grid -create_atoms 1 box -Created 128000 atoms - -pair_style eam -pair_coeff 1 1 Cu_u3.eam - -velocity all create 1600.0 376847 loop geom - -neighbor 1.0 bin -neigh_modify every 1 delay 5 check yes - -fix 1 all nve - -timestep 0.005 -thermo 50 - -run 100 -Neighbor list info ... - 1 neighbor list requests - update every 1 steps, delay 5 steps, check yes - master list distance cutoff = 5.95 -Memory usage per processor = 10.1402 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1600 -453120 0 -426647.73 18704.012 - 50 779.50001 -439457.02 0 -426560.06 52355.276 - 100 797.97828 -439764.76 0 -426562.07 51474.74 -Loop time of 6.4972 on 4 procs for 100 steps with 128000 atoms - -Pair time (%) = 5.61297 (86.3906) -Neigh time (%) = 0.655333 (10.0864) -Comm time (%) = 0.130434 (2.00755) -Outpt time (%) = 0.000279069 (0.00429522) -Other time (%) = 0.0981811 (1.51113) - -Nlocal: 32000 ave 32092 max 31914 min -Histogram: 1 0 0 1 0 1 0 0 0 1 -Nghost: 19910 ave 19997 max 19818 min -Histogram: 1 0 0 0 1 0 1 0 0 1 -Neighs: 1.20728e+06 ave 1.21142e+06 max 1.2036e+06 min -Histogram: 1 0 0 1 1 0 0 0 0 1 - -Total # of neighbors = 4829126 -Ave neighs/atom = 37.7275 -Neighbor list builds = 14 -Dangerous builds = 0 diff --git a/bench/log.15May15.lj.fixed.icc.1 b/bench/log.15May15.lj.fixed.icc.1 deleted file mode 100644 index 4d5ea991570298d9eaa2a07df36e99250b015396..0000000000000000000000000000000000000000 --- a/bench/log.15May15.lj.fixed.icc.1 +++ /dev/null @@ -1,68 +0,0 @@ -LAMMPS (30 Apr 2015) -# 3d Lennard-Jones melt - -variable x index 1 -variable y index 1 -variable z index 1 - -variable xx equal 20*$x -variable xx equal 20*1 -variable yy equal 20*$y -variable yy equal 20*1 -variable zz equal 20*$z -variable zz equal 20*1 - -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 ${xx} 0 ${yy} 0 ${zz} -region box block 0 20 0 ${yy} 0 ${zz} -region box block 0 20 0 20 0 ${zz} -region box block 0 20 0 20 0 20 -create_box 1 box -Created orthogonal box = (0 0 0) to (33.5919 33.5919 33.5919) - 1 by 1 by 1 MPI processor grid -create_atoms 1 box -Created 32000 atoms -mass 1 1.0 - -velocity all create 1.44 87287 loop geom - -pair_style lj/cut 2.5 -pair_coeff 1 1 1.0 1.0 2.5 - -neighbor 0.3 bin -neigh_modify delay 0 every 20 check no - -fix 1 all nve - -run 100 -Neighbor list info ... - 1 neighbor list requests - update every 20 steps, delay 0 steps, check no - master list distance cutoff = 2.8 -Memory usage per processor = 8.21387 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1.44 -6.7733681 0 -4.6134356 -5.0197073 - 100 0.7574531 -5.7585055 0 -4.6223613 0.20726105 -Loop time of 2.25588 on 1 procs for 100 steps with 32000 atoms - -Pair time (%) = 1.93512 (85.7815) -Neigh time (%) = 0.236483 (10.483) -Comm time (%) = 0.0239627 (1.06224) -Outpt time (%) = 0.000118017 (0.00523155) -Other time (%) = 0.0601869 (2.66801) - -Nlocal: 32000 ave 32000 max 32000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 19657 ave 19657 max 19657 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 1.20283e+06 ave 1.20283e+06 max 1.20283e+06 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 1202833 -Ave neighs/atom = 37.5885 -Neighbor list builds = 5 -Dangerous builds = 0 diff --git a/bench/log.15May15.lj.fixed.icc.4 b/bench/log.15May15.lj.fixed.icc.4 deleted file mode 100644 index d5b8e24202862839e49574b266cc6880aeb01845..0000000000000000000000000000000000000000 --- a/bench/log.15May15.lj.fixed.icc.4 +++ /dev/null @@ -1,68 +0,0 @@ -LAMMPS (30 Apr 2015) -# 3d Lennard-Jones melt - -variable x index 1 -variable y index 1 -variable z index 1 - -variable xx equal 20*$x -variable xx equal 20*1 -variable yy equal 20*$y -variable yy equal 20*1 -variable zz equal 20*$z -variable zz equal 20*1 - -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 ${xx} 0 ${yy} 0 ${zz} -region box block 0 20 0 ${yy} 0 ${zz} -region box block 0 20 0 20 0 ${zz} -region box block 0 20 0 20 0 20 -create_box 1 box -Created orthogonal box = (0 0 0) to (33.5919 33.5919 33.5919) - 1 by 2 by 2 MPI processor grid -create_atoms 1 box -Created 32000 atoms -mass 1 1.0 - -velocity all create 1.44 87287 loop geom - -pair_style lj/cut 2.5 -pair_coeff 1 1 1.0 1.0 2.5 - -neighbor 0.3 bin -neigh_modify delay 0 every 20 check no - -fix 1 all nve - -run 100 -Neighbor list info ... - 1 neighbor list requests - update every 20 steps, delay 0 steps, check no - master list distance cutoff = 2.8 -Memory usage per processor = 4.09506 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1.44 -6.7733681 0 -4.6134356 -5.0197073 - 100 0.7574531 -5.7585055 0 -4.6223613 0.20726105 -Loop time of 0.623887 on 4 procs for 100 steps with 32000 atoms - -Pair time (%) = 0.50691 (81.2504) -Neigh time (%) = 0.0619052 (9.92251) -Comm time (%) = 0.0389298 (6.23989) -Outpt time (%) = 5.85914e-05 (0.00939135) -Other time (%) = 0.0160829 (2.57785) - -Nlocal: 8000 ave 8037 max 7964 min -Histogram: 2 0 0 0 0 0 0 0 1 1 -Nghost: 9007.5 ave 9050 max 8968 min -Histogram: 1 1 0 0 0 0 0 1 0 1 -Neighs: 300708 ave 305113 max 297203 min -Histogram: 1 0 0 1 1 0 0 0 0 1 - -Total # of neighbors = 1202833 -Ave neighs/atom = 37.5885 -Neighbor list builds = 5 -Dangerous builds = 0 diff --git a/bench/log.15May15.lj.scaled.icc.4 b/bench/log.15May15.lj.scaled.icc.4 deleted file mode 100644 index 4370f63fbcd84d279569299e1a6f79ec0f769ca9..0000000000000000000000000000000000000000 --- a/bench/log.15May15.lj.scaled.icc.4 +++ /dev/null @@ -1,68 +0,0 @@ -LAMMPS (30 Apr 2015) -# 3d Lennard-Jones melt - -variable x index 1 -variable y index 1 -variable z index 1 - -variable xx equal 20*$x -variable xx equal 20*2 -variable yy equal 20*$y -variable yy equal 20*2 -variable zz equal 20*$z -variable zz equal 20*1 - -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 ${xx} 0 ${yy} 0 ${zz} -region box block 0 40 0 ${yy} 0 ${zz} -region box block 0 40 0 40 0 ${zz} -region box block 0 40 0 40 0 20 -create_box 1 box -Created orthogonal box = (0 0 0) to (67.1838 67.1838 33.5919) - 2 by 2 by 1 MPI processor grid -create_atoms 1 box -Created 128000 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 -Neighbor list info ... - 1 neighbor list requests - update every 20 steps, delay 0 steps, check no - master list distance cutoff = 2.8 -Memory usage per processor = 8.13678 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 2.53011 on 4 procs for 100 steps with 128000 atoms - -Pair time (%) = 2.09024 (82.6146) -Neigh time (%) = 0.24414 (9.64939) -Comm time (%) = 0.111739 (4.41638) -Outpt time (%) = 0.000135601 (0.00535947) -Other time (%) = 0.0838551 (3.31428) - -Nlocal: 32000 ave 32060 max 31939 min -Histogram: 1 0 1 0 0 0 0 1 0 1 -Nghost: 19630.8 ave 19681 max 19562 min -Histogram: 1 0 0 0 1 0 0 0 1 1 -Neighs: 1.20195e+06 ave 1.20354e+06 max 1.19931e+06 min -Histogram: 1 0 0 0 0 0 0 2 0 1 - -Total # of neighbors = 4807797 -Ave neighs/atom = 37.5609 -Neighbor list builds = 5 -Dangerous builds = 0 diff --git a/bench/log.15May15.rhodo.fixed.icc.1 b/bench/log.15May15.rhodo.fixed.icc.1 deleted file mode 100644 index 4417fb51d701807ba100396042ee969cacc79f36..0000000000000000000000000000000000000000 --- a/bench/log.15May15.rhodo.fixed.icc.1 +++ /dev/null @@ -1,110 +0,0 @@ -LAMMPS (30 Apr 2015) -# 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 - orthogonal box = (-27.5 -38.5 -36.3646) to (27.5 38.5 36.3615) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 32000 atoms - reading velocities ... - 32000 velocities - scanning bonds ... - 4 = max bonds/atom - scanning angles ... - 8 = max angles/atom - scanning dihedrals ... - 18 = max dihedrals/atom - scanning impropers ... - 2 = max impropers/atom - reading bonds ... - 27723 bonds - reading angles ... - 40467 angles - reading dihedrals ... - 56829 dihedrals - reading impropers ... - 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 temp 300.0 300.0 100.0 z 0.0 0.0 1000.0 mtk no pchain 0 tchain 1 - -special_bonds charmm - -thermo 50 -thermo_style multi -timestep 2.0 - -run 100 -PPPM initialization ... - G vector (1/distance) = 0.248835 - grid = 25 32 32 - stencil order = 5 - estimated absolute RMS force accuracy = 0.0355478 - estimated relative force accuracy = 0.000107051 - using double precision FFTs - 3d grid and FFT values/proc = 41070 25600 -Neighbor list info ... - 1 neighbor list requests - update every 1 steps, delay 5 steps, check yes - master list distance cutoff = 12 -Memory usage per processor = 91.7487 Mbytes ----------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = -25356.2064 KinEng = 21444.8313 Temp = 299.0397 -PotEng = -46801.0377 E_bond = 2537.9940 E_angle = 10921.3742 -E_dihed = 5211.7865 E_impro = 213.5116 E_vdwl = -2307.8634 -E_coul = 207025.8927 E_long = -270403.7333 Press = -142.6035 -Volume = 307995.0335 ----------------- Step 50 ----- CPU = 17.3751 (sec) ---------------- -TotEng = -25330.0828 KinEng = 21501.0029 Temp = 299.8230 -PotEng = -46831.0857 E_bond = 2471.7004 E_angle = 10836.4975 -E_dihed = 5239.6299 E_impro = 227.1218 E_vdwl = -1993.2754 -E_coul = 206797.6331 E_long = -270410.3930 Press = 237.6701 -Volume = 308031.5639 ----------------- Step 100 ----- CPU = 35.3771 (sec) ---------------- -TotEng = -25290.7593 KinEng = 21592.0117 Temp = 301.0920 -PotEng = -46882.7709 E_bond = 2567.9807 E_angle = 10781.9408 -E_dihed = 5198.7432 E_impro = 216.7834 E_vdwl = -1902.4783 -E_coul = 206659.2326 E_long = -270404.9733 Press = 6.9960 -Volume = 308133.9888 -Loop time of 35.3771 on 1 procs for 100 steps with 32000 atoms - -Pair time (%) = 25.4765 (72.0139) -Bond time (%) = 1.27905 (3.61547) -Kspce time (%) = 3.22381 (9.11269) -Neigh time (%) = 4.26655 (12.0602) -Comm time (%) = 0.0692198 (0.195663) -Outpt time (%) = 0.000253916 (0.00071774) -Other time (%) = 1.06179 (3.00134) - -Nlocal: 32000 ave 32000 max 32000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 47958 ave 47958 max 47958 min -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 = 12028107 -Ave neighs/atom = 375.878 -Ave special neighs/atom = 7.43187 -Neighbor list builds = 11 -Dangerous builds = 0 diff --git a/bench/log.15May15.rhodo.fixed.icc.4 b/bench/log.15May15.rhodo.fixed.icc.4 deleted file mode 100644 index 3fa411c7048ee696a1235ca73ec6ecb19cd019df..0000000000000000000000000000000000000000 --- a/bench/log.15May15.rhodo.fixed.icc.4 +++ /dev/null @@ -1,110 +0,0 @@ -LAMMPS (30 Apr 2015) -# 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 - orthogonal box = (-27.5 -38.5 -36.3646) to (27.5 38.5 36.3615) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 32000 atoms - reading velocities ... - 32000 velocities - scanning bonds ... - 4 = max bonds/atom - scanning angles ... - 8 = max angles/atom - scanning dihedrals ... - 18 = max dihedrals/atom - scanning impropers ... - 2 = max impropers/atom - reading bonds ... - 27723 bonds - reading angles ... - 40467 angles - reading dihedrals ... - 56829 dihedrals - reading impropers ... - 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 temp 300.0 300.0 100.0 z 0.0 0.0 1000.0 mtk no pchain 0 tchain 1 - -special_bonds charmm - -thermo 50 -thermo_style multi -timestep 2.0 - -run 100 -PPPM initialization ... - G vector (1/distance) = 0.248835 - grid = 25 32 32 - stencil order = 5 - estimated absolute RMS force accuracy = 0.0355478 - estimated relative force accuracy = 0.000107051 - using double precision FFTs - 3d grid and FFT values/proc = 13230 6400 -Neighbor list info ... - 1 neighbor list requests - update every 1 steps, delay 5 steps, check yes - master list distance cutoff = 12 -Memory usage per processor = 36.629 Mbytes ----------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = -25356.2064 KinEng = 21444.8313 Temp = 299.0397 -PotEng = -46801.0377 E_bond = 2537.9940 E_angle = 10921.3742 -E_dihed = 5211.7865 E_impro = 213.5116 E_vdwl = -2307.8634 -E_coul = 207025.8927 E_long = -270403.7333 Press = -142.6035 -Volume = 307995.0335 ----------------- Step 50 ----- CPU = 4.6438 (sec) ---------------- -TotEng = -25330.0828 KinEng = 21501.0029 Temp = 299.8230 -PotEng = -46831.0857 E_bond = 2471.7004 E_angle = 10836.4975 -E_dihed = 5239.6299 E_impro = 227.1218 E_vdwl = -1993.2754 -E_coul = 206797.6331 E_long = -270410.3930 Press = 237.6701 -Volume = 308031.5639 ----------------- Step 100 ----- CPU = 9.4301 (sec) ---------------- -TotEng = -25290.7591 KinEng = 21592.0117 Temp = 301.0920 -PotEng = -46882.7708 E_bond = 2567.9807 E_angle = 10781.9408 -E_dihed = 5198.7432 E_impro = 216.7834 E_vdwl = -1902.4783 -E_coul = 206659.2327 E_long = -270404.9733 Press = 6.9960 -Volume = 308133.9888 -Loop time of 9.43015 on 4 procs for 100 steps with 32000 atoms - -Pair time (%) = 6.53815 (69.3324) -Bond time (%) = 0.323679 (3.43239) -Kspce time (%) = 1.02664 (10.8868) -Neigh time (%) = 1.11839 (11.8597) -Comm time (%) = 0.0812459 (0.861554) -Outpt time (%) = 0.000150442 (0.00159533) -Other time (%) = 0.341896 (3.62557) - -Nlocal: 8000 ave 8143 max 7933 min -Histogram: 1 2 0 0 0 0 0 0 0 1 -Nghost: 22733.5 ave 22769 max 22693 min -Histogram: 1 0 0 0 0 2 0 0 0 1 -Neighs: 3.00703e+06 ave 3.0975e+06 max 2.96493e+06 min -Histogram: 1 2 0 0 0 0 0 0 0 1 - -Total # of neighbors = 12028107 -Ave neighs/atom = 375.878 -Ave special neighs/atom = 7.43187 -Neighbor list builds = 11 -Dangerous builds = 0 diff --git a/bench/log.15May15.rhodo.scaled.icc.4 b/bench/log.15May15.rhodo.scaled.icc.4 deleted file mode 100644 index 71a40c6ca3323f5f2cfa8f42cc39158c768f08d2..0000000000000000000000000000000000000000 --- a/bench/log.15May15.rhodo.scaled.icc.4 +++ /dev/null @@ -1,131 +0,0 @@ -LAMMPS (30 Apr 2015) -# Rhodopsin model - -variable x index 1 -variable y index 1 -variable z index 1 - -units real -neigh_modify delay 5 every 1 - -atom_style full -atom_modify map hash -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 - orthogonal box = (-27.5 -38.5 -36.3646) to (27.5 38.5 36.3615) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 32000 atoms - reading velocities ... - 32000 velocities - scanning bonds ... - 4 = max bonds/atom - scanning angles ... - 8 = max angles/atom - scanning dihedrals ... - 18 = max dihedrals/atom - scanning impropers ... - 2 = max impropers/atom - reading bonds ... - 27723 bonds - reading angles ... - 40467 angles - reading dihedrals ... - 56829 dihedrals - reading impropers ... - 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 - -replicate $x $y $z -replicate 2 $y $z -replicate 2 2 $z -replicate 2 2 1 - orthogonal box = (-27.5 -38.5 -36.3646) to (82.5 115.5 36.3615) - 2 by 2 by 1 MPI processor grid - 128000 atoms - 110892 bonds - 161868 angles - 227316 dihedrals - 4136 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 - 6468 = # of size 2 clusters - 14532 = # of size 3 clusters - 2988 = # of size 4 clusters - 16932 = # of frozen angles -fix 2 all npt temp 300.0 300.0 100.0 z 0.0 0.0 1000.0 mtk no pchain 0 tchain 1 - -special_bonds charmm - -thermo 50 -thermo_style multi -timestep 2.0 - -run 100 -PPPM initialization ... - G vector (1/distance) = 0.248593 - grid = 48 60 36 - stencil order = 5 - estimated absolute RMS force accuracy = 0.0359793 - estimated relative force accuracy = 0.00010835 - using double precision FFTs - 3d grid and FFT values/proc = 41615 25920 -Neighbor list info ... - 1 neighbor list requests - update every 1 steps, delay 5 steps, check yes - master list distance cutoff = 12 -Memory usage per processor = 95.5339 Mbytes ----------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = -101425.4887 KinEng = 85779.3251 Temp = 299.0304 -PotEng = -187204.8138 E_bond = 10151.9760 E_angle = 43685.4968 -E_dihed = 20847.1460 E_impro = 854.0463 E_vdwl = -9231.4537 -E_coul = 827053.5824 E_long = -1080565.6077 Press = -142.3092 -Volume = 1231980.1340 ----------------- Step 50 ----- CPU = 18.5923 (sec) ---------------- -TotEng = -101320.2677 KinEng = 86003.4837 Temp = 299.8118 -PotEng = -187323.7514 E_bond = 9887.1072 E_angle = 43346.7922 -E_dihed = 20958.7032 E_impro = 908.4715 E_vdwl = -7973.4457 -E_coul = 826141.3831 E_long = -1080592.7629 Press = 238.0161 -Volume = 1232126.1855 ----------------- Step 100 ----- CPU = 38.1551 (sec) ---------------- -TotEng = -101158.1849 KinEng = 86355.6149 Temp = 301.0393 -PotEng = -187513.7998 E_bond = 10272.0693 E_angle = 43128.6454 -E_dihed = 20793.9759 E_impro = 867.0826 E_vdwl = -7586.7186 -E_coul = 825583.7122 E_long = -1080572.5667 Press = 15.2151 -Volume = 1232535.8423 -Loop time of 38.1551 on 4 procs for 100 steps with 128000 atoms - -Pair time (%) = 26.4472 (69.3149) -Bond time (%) = 1.31402 (3.44388) -Kspce time (%) = 4.23553 (11.1008) -Neigh time (%) = 4.45503 (11.6761) -Comm time (%) = 0.208946 (0.547622) -Outpt time (%) = 0.000290096 (0.000760307) -Other time (%) = 1.49411 (3.91587) - -Nlocal: 32000 ave 32000 max 32000 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 47957 ave 47957 max 47957 min -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 = 48112472 -Ave neighs/atom = 375.879 -Ave special neighs/atom = 7.43187 -Neighbor list builds = 11 -Dangerous builds = 0