From 4a8f1a7a088bbf4867a981ca964b334f4a8c9355 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 28 Nov 2018 16:11:15 -0500 Subject: [PATCH] update log files for eim example --- examples/eim/ffield.eim | 146 +---------------------------- examples/eim/log.27Nov18.eim.g++.1 | 94 +++++++++++++++++++ examples/eim/log.27Nov18.eim.g++.4 | 94 +++++++++++++++++++ examples/eim/log.5Oct16.eim.g++.1 | 88 ----------------- examples/eim/log.5Oct16.eim.g++.4 | 88 ----------------- 5 files changed, 189 insertions(+), 321 deletions(-) mode change 100644 => 120000 examples/eim/ffield.eim create mode 100644 examples/eim/log.27Nov18.eim.g++.1 create mode 100644 examples/eim/log.27Nov18.eim.g++.4 delete mode 100644 examples/eim/log.5Oct16.eim.g++.1 delete mode 100644 examples/eim/log.5Oct16.eim.g++.4 diff --git a/examples/eim/ffield.eim b/examples/eim/ffield.eim deleted file mode 100644 index b29bee83a4..0000000000 --- a/examples/eim/ffield.eim +++ /dev/null @@ -1,145 +0,0 @@ - global: 2.0000e+00 -1.6450e+00 1.6450e+00 ### DATE: 2010-08-31 CONTRIBUTOR: Xiaowang Zhou, xzhou@sandia.gov CITATION: Zhou, unknown -element: Li 3 6.9410e+00 9.8000e-01 1.1220e+00 1.1220e+00 -1.6500e+00 0.0000e+00 -element: Na 11 2.2990e+01 9.3000e-01 1.3690e+00 1.3690e+00 -1.1100e+00 0.0000e+00 -element: K 19 3.9100e+01 8.2000e-01 1.6910e+00 1.6910e+00 -9.3400e-01 0.0000e+00 -element: Rb 37 8.5470e+01 8.2000e-01 1.8350e+00 1.8350e+00 -8.9200e-01 0.0000e+00 -element: Cs 55 1.3290e+02 7.9000e-01 2.0040e+00 2.0040e+00 -8.2000e-01 0.0000e+00 -element: F 9 1.9000e+01 3.9800e+00 9.5600e-01 9.5600e-01 -8.2000e-01 0.0000e+00 -element: Cl 17 3.5450e+01 3.1600e+00 1.4470e+00 1.4470e+00 -1.2660e+00 0.0000e+00 -element: Br 35 7.9900e+01 2.9600e+00 1.6070e+00 1.6070e+00 -1.1620e+00 0.0000e+00 -element: Id 53 1.2690e+02 2.6600e+00 1.8500e+00 1.8500e+00 -1.1100e+00 0.0000e+00 - pair: Li Li 6.0490e+00 6.0490e+00 -2.5330e-01 3.6176e+00 7.5536e+00 & - 3.5017e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.0637e+00 & - 3.3271e-01 6.0000e-01 2.0000e+00 1.0000e+00 - pair: Li Na 6.2550e+00 6.2550e+00 -2.1173e-01 3.8107e+00 7.6502e+00 & - 3.9066e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.2391e+00 & - 4.1481e-01 6.0000e-01 2.0000e+00 1.0000e+00 - pair: Li K 6.5500e+00 6.5500e+00 -1.9593e-01 4.1243e+00 8.3560e+00 & - 4.1457e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.4670e+00 & - 3.1840e-01 6.0000e-01 2.0000e+00 1.0000e+00 - pair: Li Rb 6.6870e+00 6.6870e+00 -1.8748e-01 4.2997e+00 8.8253e+00 & - 4.1380e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.5690e+00 & - 4.7482e-01 6.0000e-01 2.0000e+00 1.0000e+00 - pair: Li Cs 6.1460e+00 6.1460e+00 -1.8290e-01 3.9687e+00 9.7602e+00 & - 5.5766e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.3351e+00 & - 5.9605e-01 6.0000e-01 2.0000e+00 1.0000e+00 - pair: Li F 4.5000e+00 4.5000e+00 -1.2681e+00 1.9644e+00 1.3467e+01 & - 5.2272e+00 5.4300e+00 2.1778e-02 2.0090e+00 5.4840e+00 & - 6.9987e-01 6.0000e-01 2.0000e+00 2.0000e+00 - pair: Li Cl 4.5000e+00 4.5000e+00 -1.1727e+00 2.3957e+00 1.3116e+01 & - 5.0004e+00 6.9360e+00 2.1778e-02 2.5660e+00 5.9750e+00 & - 1.5717e+00 6.0000e-01 2.0000e+00 2.0000e+00 - pair: Li Br 4.7580e+00 4.7580e+00 -8.5748e-01 2.6727e+00 1.4436e+01 & - 9.1593e+00 7.4250e+00 2.1778e-02 2.7470e+00 6.1350e+00 & - 1.9827e+00 6.0000e-01 2.0000e+00 2.0000e+00 - pair: Li Id 5.2390e+00 5.2390e+00 -8.7986e-01 2.9537e+00 1.7362e+01 & - 1.0904e+01 8.1770e+00 2.1778e-02 3.0250e+00 6.3780e+00 & - 1.9661e+00 6.0000e-01 2.0000e+00 2.0000e+00 - pair: Na Na 6.4610e+00 6.4610e+00 -1.7698e-01 4.0039e+00 7.7467e+00 & - 4.3115e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.4144e+00 & - 5.1719e-01 6.0000e-01 2.0000e+00 1.0000e+00 - pair: Na K 6.7560e+00 6.7560e+00 -1.6377e-01 4.3174e+00 8.4525e+00 & - 4.5506e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.6423e+00 & - 3.9698e-01 6.0000e-01 2.0000e+00 1.0000e+00 - pair: Na Rb 6.8930e+00 6.8930e+00 -1.5671e-01 4.4929e+00 8.9219e+00 & - 4.5430e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.7443e+00 & - 5.9200e-01 6.0000e-01 2.0000e+00 1.0000e+00 - pair: Na Cs 6.3520e+00 6.3520e+00 -1.5288e-01 4.1619e+00 9.8567e+00 & - 5.9816e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.5104e+00 & - 7.4315e-01 6.0000e-01 2.0000e+00 1.0000e+00 - pair: Na F 4.5000e+00 4.5000e+00 -1.1620e+00 2.1974e+00 1.1049e+01 & - 4.1424e+00 6.2360e+00 2.1778e-02 2.3070e+00 5.7310e+00 & - 4.9728e-01 6.0000e-01 2.0000e+00 2.0000e+00 - pair: Na Cl 4.8740e+00 4.8740e+00 -8.9972e-01 2.6668e+00 9.4654e+00 & - 4.9503e+00 7.6060e+00 2.1778e-02 2.8140e+00 6.2220e+00 & - 7.7787e-01 6.0000e-01 2.0000e+00 2.0000e+00 - pair: Na Br 5.1630e+00 5.1630e+00 -8.0673e-01 2.7422e+00 8.1178e+00 & - 3.3460e+00 8.0580e+00 2.1778e-02 2.9810e+00 6.3820e+00 & - 4.0042e-01 6.0000e-01 2.0000e+00 2.0000e+00 - pair: Na Id 5.5960e+00 5.5960e+00 -7.2203e-01 3.0252e+00 9.7019e+00 & - 4.4260e+00 8.7330e+00 2.1778e-02 3.2310e+00 6.6250e+00 & - 5.9680e-01 6.0000e-01 2.0000e+00 2.0000e+00 - pair: K K 7.0510e+00 7.0510e+00 -1.5155e-01 4.6310e+00 9.1583e+00 & - 4.7898e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.8702e+00 & - 3.0471e-01 6.0000e-01 2.0000e+00 1.0000e+00 - pair: K Rb 7.1880e+00 7.1880e+00 -1.4502e-01 4.8065e+00 9.6276e+00 & - 4.7821e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.9722e+00 & - 4.5441e-01 6.0000e-01 2.0000e+00 1.0000e+00 - pair: K Cs 6.6460e+00 6.6460e+00 -1.4147e-01 4.4755e+00 1.0563e+01 & - 6.2207e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.7383e+00 & - 5.7043e-01 6.0000e-01 2.0000e+00 1.0000e+00 - pair: K F 4.6140e+00 4.6140e+00 -1.0775e+00 2.5856e+00 1.0225e+01 & - 5.4019e+00 7.2010e+00 2.1778e-02 2.6640e+00 6.0530e+00 & - 1.0410e+00 6.0000e-01 2.0000e+00 2.0000e+00 - pair: K Cl 5.4370e+00 5.4370e+00 -8.1301e-01 3.0910e+00 1.2573e+01 & - 7.0710e+00 8.4850e+00 2.1778e-02 3.1390e+00 6.5440e+00 & - 1.4487e-01 6.0000e-01 2.0000e+00 2.0000e+00 - pair: K Br 5.7030e+00 5.7030e+00 -6.7522e-01 3.2878e+00 1.7293e+01 & - 1.0996e+01 8.9010e+00 2.1778e-02 3.2930e+00 6.7040e+00 & - 1.1194e-01 6.0000e-01 2.0000e+00 2.0000e+00 - pair: K Id 6.1070e+00 6.1070e+00 -6.0446e-01 3.5269e+00 1.4089e+01 & - 9.0912e+00 9.5310e+00 2.1778e-02 3.5260e+00 6.9470e+00 & - 3.0858e-01 6.0000e-01 2.0000e+00 2.0000e+00 - pair: Rb Rb 7.3250e+00 7.3250e+00 -1.3877e-01 4.9819e+00 1.0097e+01 & - 4.7744e+00 0.0000e+00 2.1778e-02 2.0000e+00 8.0742e+00 & - 6.7765e-01 6.0000e-01 2.0000e+00 1.0000e+00 - pair: Rb Cs 6.7840e+00 6.7840e+00 -1.3538e-01 4.6509e+00 1.1032e+01 & - 6.2130e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.8403e+00 & - 8.5066e-01 6.0000e-01 2.0000e+00 1.0000e+00 - pair: Rb F 4.8760e+00 4.8760e+00 -1.0823e+00 2.7541e+00 1.3747e+01 & - 7.6226e+00 7.6090e+00 2.1778e-02 2.8150e+00 6.1970e+00 & - 1.6872e+00 6.0000e-01 2.0000e+00 2.0000e+00 - pair: Rb Cl 5.6900e+00 5.6900e+00 -7.8153e-01 3.2541e+00 1.5328e+01 & - 7.5403e+00 8.8790e+00 2.1778e-02 3.2850e+00 6.6880e+00 & - 5.1848e-01 6.0000e-01 2.0000e+00 2.0000e+00 - pair: Rb Br 5.9480e+00 5.9480e+00 -6.4488e-01 3.4287e+00 1.4880e+01 & - 9.5493e+00 9.2820e+00 2.1778e-02 3.4340e+00 6.8480e+00 & - 1.3768e-02 6.0000e-01 2.0000e+00 2.0000e+00 - pair: Rb Id 6.3440e+00 6.3440e+00 -5.3162e-01 3.6720e+00 1.5074e+01 & - 9.7627e+00 9.9010e+00 2.1778e-02 3.6630e+00 7.0910e+00 & - 7.4616e-02 6.0000e-01 2.0000e+00 2.0000e+00 - pair: Cs Cs 6.2420e+00 6.2420e+00 -1.3207e-01 4.3199e+00 1.1967e+01 & - 7.6516e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.6064e+00 & - 1.0679e+00 6.0000e-01 2.0000e+00 1.0000e+00 - pair: Cs F 5.2050e+00 5.2050e+00 -9.8283e-01 3.0007e+00 1.3854e+01 & - 7.7871e+00 8.1230e+00 2.1778e-02 3.0050e+00 6.3660e+00 & - 2.3092e-01 6.0000e-01 2.0000e+00 2.0000e+00 - pair: Cs Cl 5.9750e+00 5.9750e+00 -5.8967e-01 3.4958e+00 1.1434e+01 & - 6.9253e+00 9.3250e+00 2.1778e-02 3.4500e+00 6.8570e+00 & - 2.1629e+00 6.0000e-01 2.0000e+00 2.0000e+00 - pair: Cs Br 6.2320e+00 6.2320e+00 -5.5406e-01 3.6322e+00 1.2533e+01 & - 8.0448e+00 9.7250e+00 2.1778e-02 3.5980e+00 7.0170e+00 & - 2.1997e+00 6.0000e-01 2.0000e+00 2.0000e+00 - pair: Cs Id 6.6210e+00 6.6210e+00 -5.3436e-01 3.8333e+00 1.2407e+01 & - 7.9302e+00 1.0334e+01 2.1778e-02 3.8230e+00 7.2600e+00 & - 2.0446e+00 6.0000e-01 2.0000e+00 2.0000e+00 - pair: F F 6.0090e+00 6.0090e+00 -1.3323e-01 4.0026e+00 7.7698e+00 & - 2.9898e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.0273e+00 & - 1.0029e-01 6.0000e-01 2.0000e+00 1.0000e+00 - pair: F Cl 6.2890e+00 6.2890e+00 -1.6693e-01 4.3780e+00 8.0429e+00 & - 3.2973e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.2844e+00 & - 4.0767e-01 6.0000e-01 2.0000e+00 1.0000e+00 - pair: F Br 6.4380e+00 6.4380e+00 -1.6007e-01 4.3642e+00 8.0224e+00 & - 4.1481e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.3941e+00 & - 4.3519e-01 6.0000e-01 2.0000e+00 1.0000e+00 - pair: F Id 6.6670e+00 6.6670e+00 -1.5664e-01 4.6057e+00 8.3941e+00 & - 4.1673e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.5606e+00 & - 3.8866e-01 6.0000e-01 2.0000e+00 1.0000e+00 - pair: Cl Cl 6.5690e+00 6.5690e+00 -2.0915e-01 4.7534e+00 8.3161e+00 & - 3.6047e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.5415e+00 & - 1.6571e+00 6.0000e-01 2.0000e+00 1.0000e+00 - pair: Cl Br 6.7180e+00 6.7180e+00 -2.0056e-01 4.7396e+00 8.2956e+00 & - 4.4555e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.6512e+00 & - 1.7690e+00 6.0000e-01 2.0000e+00 1.0000e+00 - pair: Cl Id 6.9470e+00 6.9470e+00 -1.9626e-01 4.9811e+00 8.6672e+00 & - 4.4747e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.8177e+00 & - 1.5798e+00 6.0000e-01 2.0000e+00 1.0000e+00 - pair: Br Br 6.8670e+00 6.8670e+00 -1.9232e-01 4.7259e+00 8.2751e+00 & - 5.3064e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.7610e+00 & - 1.8884e+00 6.0000e-01 2.0000e+00 1.0000e+00 - pair: Br Id 7.0960e+00 7.0960e+00 -1.8820e-01 4.9674e+00 8.6467e+00 & - 5.3256e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.9274e+00 & - 1.6865e+00 6.0000e-01 2.0000e+00 1.0000e+00 - pair: Id Id 7.3250e+00 7.3250e+00 -1.8417e-01 5.2089e+00 9.0184e+00 & - 5.3448e+00 0.0000e+00 2.1778e-02 2.0000e+00 8.0939e+00 & - 1.5062e+00 6.0000e-01 2.0000e+00 1.0000e+00 diff --git a/examples/eim/ffield.eim b/examples/eim/ffield.eim new file mode 120000 index 0000000000..46a319baeb --- /dev/null +++ b/examples/eim/ffield.eim @@ -0,0 +1 @@ +../../potentials/ffield.eim \ No newline at end of file diff --git a/examples/eim/log.27Nov18.eim.g++.1 b/examples/eim/log.27Nov18.eim.g++.1 new file mode 100644 index 0000000000..e36d3f4d5f --- /dev/null +++ b/examples/eim/log.27Nov18.eim.g++.1 @@ -0,0 +1,94 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +# NaCl test problem for embedded atom method (EIM) potential + +units metal +atom_style atomic + +boundary p p p + +lattice diamond 5.0 +Lattice spacing in x,y,z = 5 5 5 +read_data data.eim + orthogonal box = (-0.5 -0.5 -0.5) to (35.54 35.54 35.54) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 2000 atoms + reading velocities ... + 2000 velocities + +pair_style eim +pair_coeff * * Na Cl ffield.eim Na Cl +Reading potential file ffield.eim with DATE: 2010-08-31 + +neighbor 0.3 bin +neigh_modify delay 0 + +timestep 0.001 +thermo_style custom step pe pxx pyy pzz temp +thermo 50 + +velocity all create 1400.0 43454 dist gaussian mom yes +fix int all npt temp 1400.0 300.0 0.1 aniso 0.0 0.0 0.1 + +#dump id all atom 100 dump.eim + +#dump 2 all image 25 image.*.jpg element element # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 element Na Cl + +#dump 3 all movie 25 movie.mpg element element # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 element Na Cl + +run 500 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 7.906 + ghost atom cutoff = 7.906 + binsize = 3.953, bins = 10 10 10 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair eim, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.169 | 3.169 | 3.169 Mbytes +Step PotEng Pxx Pyy Pzz Temp + 0 -5660.4738 -118151.29 -117613.39 -118064.41 1400 + 50 -5773.8755 1024.91 1034.0269 838.0568 891.54632 + 100 -5742.8536 806.6806 769.72456 836.8687 838.72572 + 150 -5738.7736 -355.86552 -362.389 -155.34159 900.47212 + 200 -5704.2318 -227.29937 -538.51196 -762.1005 834.64611 + 250 -5724.4788 502.49466 657.68817 529.01376 966.07978 + 300 -5718.6085 457.03928 186.13362 725.43587 934.80653 + 350 -5722.7713 -318.51677 -377.15809 125.76892 865.12488 + 400 -5743.7387 -2.3555301 61.330533 -402.22943 840.67167 + 450 -5751.2518 -437.13614 -374.77859 236.60865 743.10367 + 500 -5780.5268 -750.96919 -793.62966 -1722.9652 712.74134 +Loop time of 6.10824 on 1 procs for 500 steps with 2000 atoms + +Performance: 7.072 ns/day, 3.393 hours/ns, 81.857 timesteps/s +99.0% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 5.5778 | 5.5778 | 5.5778 | 0.0 | 91.32 +Neigh | 0.43316 | 0.43316 | 0.43316 | 0.0 | 7.09 +Comm | 0.027343 | 0.027343 | 0.027343 | 0.0 | 0.45 +Output | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.01 +Modify | 0.060761 | 0.060761 | 0.060761 | 0.0 | 0.99 +Other | | 0.008835 | | | 0.14 + +Nlocal: 2000 ave 2000 max 2000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 4198 ave 4198 max 4198 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 99451 ave 99451 max 99451 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 99451 +Ave neighs/atom = 49.7255 +Neighbor list builds = 90 +Dangerous builds = 10 +Total wall time: 0:00:06 diff --git a/examples/eim/log.27Nov18.eim.g++.4 b/examples/eim/log.27Nov18.eim.g++.4 new file mode 100644 index 0000000000..08abee78b5 --- /dev/null +++ b/examples/eim/log.27Nov18.eim.g++.4 @@ -0,0 +1,94 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +# NaCl test problem for embedded atom method (EIM) potential + +units metal +atom_style atomic + +boundary p p p + +lattice diamond 5.0 +Lattice spacing in x,y,z = 5 5 5 +read_data data.eim + orthogonal box = (-0.5 -0.5 -0.5) to (35.54 35.54 35.54) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 2000 atoms + reading velocities ... + 2000 velocities + +pair_style eim +pair_coeff * * Na Cl ffield.eim Na Cl +Reading potential file ffield.eim with DATE: 2010-08-31 + +neighbor 0.3 bin +neigh_modify delay 0 + +timestep 0.001 +thermo_style custom step pe pxx pyy pzz temp +thermo 50 + +velocity all create 1400.0 43454 dist gaussian mom yes +fix int all npt temp 1400.0 300.0 0.1 aniso 0.0 0.0 0.1 + +#dump id all atom 100 dump.eim + +#dump 2 all image 25 image.*.jpg element element # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 element Na Cl + +#dump 3 all movie 25 movie.mpg element element # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 element Na Cl + +run 500 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 7.906 + ghost atom cutoff = 7.906 + binsize = 3.953, bins = 10 10 10 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair eim, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.051 | 3.051 | 3.051 Mbytes +Step PotEng Pxx Pyy Pzz Temp + 0 -5660.4738 -118151.29 -117613.39 -118064.41 1400 + 50 -5773.8755 1024.91 1034.0269 838.0568 891.54632 + 100 -5742.8536 806.6806 769.72456 836.8687 838.72572 + 150 -5738.7736 -355.86552 -362.389 -155.34159 900.47212 + 200 -5704.2318 -227.29937 -538.51196 -762.1005 834.64611 + 250 -5724.4788 502.49466 657.68817 529.01376 966.07978 + 300 -5718.6085 457.03928 186.13362 725.43587 934.80653 + 350 -5722.7713 -318.51677 -377.15809 125.76892 865.12488 + 400 -5743.7387 -2.3555301 61.330533 -402.22943 840.67167 + 450 -5751.2518 -437.13614 -374.77859 236.60865 743.10367 + 500 -5780.5268 -750.96919 -793.62966 -1722.9652 712.74134 +Loop time of 1.79017 on 4 procs for 500 steps with 2000 atoms + +Performance: 24.132 ns/day, 0.995 hours/ns, 279.303 timesteps/s +98.3% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.5775 | 1.584 | 1.5959 | 0.6 | 88.48 +Neigh | 0.10838 | 0.10882 | 0.10955 | 0.1 | 6.08 +Comm | 0.050677 | 0.062797 | 0.069371 | 2.9 | 3.51 +Output | 0.00031972 | 0.00056875 | 0.0013139 | 0.0 | 0.03 +Modify | 0.027115 | 0.02819 | 0.028965 | 0.4 | 1.57 +Other | | 0.005774 | | | 0.32 + +Nlocal: 500 ave 501 max 499 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 2180.25 ave 2183 max 2177 min +Histogram: 1 0 0 0 0 1 1 0 0 1 +Neighs: 24862.8 ave 25154 max 24659 min +Histogram: 1 0 1 1 0 0 0 0 0 1 + +Total # of neighbors = 99451 +Ave neighs/atom = 49.7255 +Neighbor list builds = 90 +Dangerous builds = 10 +Total wall time: 0:00:01 diff --git a/examples/eim/log.5Oct16.eim.g++.1 b/examples/eim/log.5Oct16.eim.g++.1 deleted file mode 100644 index 7963101f8e..0000000000 --- a/examples/eim/log.5Oct16.eim.g++.1 +++ /dev/null @@ -1,88 +0,0 @@ -LAMMPS (5 Oct 2016) -# NaCl test problem for embedded atom method (EIM) potential - -units metal -atom_style atomic - -boundary p p p - -lattice diamond 5.0 -Lattice spacing in x,y,z = 5 5 5 -read_data data.eim - orthogonal box = (-0.5 -0.5 -0.5) to (35.54 35.54 35.54) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 2000 atoms - reading velocities ... - 2000 velocities - -pair_style eim -pair_coeff * * Na Cl ffield.eim Na Cl -Reading potential file ffield.eim with DATE: 2010-08-31 - -neighbor 0.3 bin -neigh_modify delay 0 - -timestep 0.001 -thermo_style custom step pe pxx pyy pzz temp -thermo 50 - -velocity all create 1400.0 43454 dist gaussian mom yes -fix int all npt temp 1400.0 300.0 0.1 aniso 0.0 0.0 0.1 - -#dump id all atom 100 dump.eim - -#dump 2 all image 25 image.*.jpg element element # axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 3 element Na Cl - -#dump 3 all movie 25 movie.mpg element element # axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 3 element Na Cl - -run 500 -Neighbor list info ... - 1 neighbor list requests - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 7.906 - ghost atom cutoff = 7.906 - binsize = 3.953 -> bins = 10 10 10 -Memory usage per processor = 2.76959 Mbytes -Step PotEng Pxx Pyy Pzz Temp - 0 -5660.4738 -118151.29 -117613.39 -118064.41 1400 - 50 -5773.8661 889.73924 898.43321 703.5365 891.68472 - 100 -5742.8192 866.6183 817.86837 889.72898 838.77403 - 150 -5738.752 -335.23317 -345.69716 -123.3196 900.54672 - 200 -5704.2444 -172.01932 -508.83888 -654.45947 834.82705 - 250 -5724.4679 375.50199 546.99196 405.29298 966.14585 - 300 -5718.5442 428.47856 361.93998 752.00729 934.57116 - 350 -5722.7694 -409.40162 -484.53168 42.702482 865.13075 - 400 -5743.6862 173.43552 288.02324 107.96614 840.48912 - 450 -5751.3366 -752.54635 -762.07316 -591.45022 743.42176 - 500 -5780.5266 -157.23981 84.510897 -52.426827 712.64129 -Loop time of 5.86191 on 1 procs for 500 steps with 2000 atoms - -Performance: 7.370 ns/day, 3.257 hours/ns, 85.296 timesteps/s -99.8% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 5.4001 | 5.4001 | 5.4001 | 0.0 | 92.12 -Neigh | 0.37572 | 0.37572 | 0.37572 | 0.0 | 6.41 -Comm | 0.019177 | 0.019177 | 0.019177 | 0.0 | 0.33 -Output | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.00 -Modify | 0.057656 | 0.057656 | 0.057656 | 0.0 | 0.98 -Other | | 0.008926 | | | 0.15 - -Nlocal: 2000 ave 2000 max 2000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 4194 ave 4194 max 4194 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 99537 ave 99537 max 99537 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 99537 -Ave neighs/atom = 49.7685 -Neighbor list builds = 89 -Dangerous builds = 10 -Total wall time: 0:00:05 diff --git a/examples/eim/log.5Oct16.eim.g++.4 b/examples/eim/log.5Oct16.eim.g++.4 deleted file mode 100644 index 57713509e2..0000000000 --- a/examples/eim/log.5Oct16.eim.g++.4 +++ /dev/null @@ -1,88 +0,0 @@ -LAMMPS (5 Oct 2016) -# NaCl test problem for embedded atom method (EIM) potential - -units metal -atom_style atomic - -boundary p p p - -lattice diamond 5.0 -Lattice spacing in x,y,z = 5 5 5 -read_data data.eim - orthogonal box = (-0.5 -0.5 -0.5) to (35.54 35.54 35.54) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 2000 atoms - reading velocities ... - 2000 velocities - -pair_style eim -pair_coeff * * Na Cl ffield.eim Na Cl -Reading potential file ffield.eim with DATE: 2010-08-31 - -neighbor 0.3 bin -neigh_modify delay 0 - -timestep 0.001 -thermo_style custom step pe pxx pyy pzz temp -thermo 50 - -velocity all create 1400.0 43454 dist gaussian mom yes -fix int all npt temp 1400.0 300.0 0.1 aniso 0.0 0.0 0.1 - -#dump id all atom 100 dump.eim - -#dump 2 all image 25 image.*.jpg element element # axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 3 element Na Cl - -#dump 3 all movie 25 movie.mpg element element # axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 3 element Na Cl - -run 500 -Neighbor list info ... - 1 neighbor list requests - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 7.906 - ghost atom cutoff = 7.906 - binsize = 3.953 -> bins = 10 10 10 -Memory usage per processor = 2.70056 Mbytes -Step PotEng Pxx Pyy Pzz Temp - 0 -5660.4738 -118151.29 -117613.39 -118064.41 1400 - 50 -5773.8661 889.73924 898.43321 703.5365 891.68472 - 100 -5742.8192 866.6183 817.86837 889.72898 838.77403 - 150 -5738.752 -335.23317 -345.69716 -123.3196 900.54672 - 200 -5704.2444 -172.01932 -508.83888 -654.45947 834.82705 - 250 -5724.4679 375.50199 546.99196 405.29298 966.14585 - 300 -5718.5442 428.47856 361.93998 752.00729 934.57116 - 350 -5722.7694 -409.40162 -484.53168 42.702482 865.13075 - 400 -5743.6862 173.43552 288.02324 107.96614 840.48912 - 450 -5751.3366 -752.54635 -762.07316 -591.45022 743.42176 - 500 -5780.5266 -157.23981 84.510897 -52.426827 712.64129 -Loop time of 1.56761 on 4 procs for 500 steps with 2000 atoms - -Performance: 27.558 ns/day, 0.871 hours/ns, 318.957 timesteps/s -99.8% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 1.3749 | 1.3896 | 1.4073 | 1.1 | 88.65 -Neigh | 0.093211 | 0.094616 | 0.096788 | 0.5 | 6.04 -Comm | 0.034484 | 0.05451 | 0.070809 | 6.2 | 3.48 -Output | 0.00025511 | 0.00026953 | 0.00029612 | 0.1 | 0.02 -Modify | 0.023773 | 0.023898 | 0.024043 | 0.1 | 1.52 -Other | | 0.004684 | | | 0.30 - -Nlocal: 500 ave 501 max 498 min -Histogram: 1 0 0 0 0 0 1 0 0 2 -Nghost: 2179.25 ave 2182 max 2175 min -Histogram: 1 0 0 0 0 1 0 0 1 1 -Neighs: 24884.2 ave 25164 max 24622 min -Histogram: 1 0 0 1 0 1 0 0 0 1 - -Total # of neighbors = 99537 -Ave neighs/atom = 49.7685 -Neighbor list builds = 89 -Dangerous builds = 10 -Total wall time: 0:00:01